Heptane
Molecule Viewer
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 580.39 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 590.30 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 118.52 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 151.78 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.20 | J mol-1 K-1 |
| Rotational | 118.41 | J mol-1 K-1 |
| Vibrational | 119.34 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 403.95 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -189.42 | kJ mol-1 |
Molecular Orbitals
- 1 -300.36 eV View
- 2 -300.36 eV View
- 3 -300.27 eV View
- 4 -300.27 eV View
- 5 -300.26 eV View
- 6 -300.15 eV View
- 7 -300.15 eV View
- 8 -28.65 eV View
- 9 -27.61 eV View
- 10 -25.94 eV View
- 11 -23.81 eV View
- 12 -21.62 eV View
- 13 -20.45 eV View
- 14 -20.37 eV View
- 15 -16.95 eV View
- 16 -16.05 eV View
- 17 -15.31 eV View
- 18 -14.95 eV View
- 19 -14.72 eV View
- 20 -14.23 eV View
- 21 -13.28 eV View
- 22 -13.06 eV View
- 23 -12.66 eV View
- 24 -12.12 eV View
- 25 -12.02 eV View
- 26 -11.58 eV View
- 27 -11.51 eV View
- 28 -11.36 eV View
- 29 -10.42 eV View
- 30 15.46 eV View
- 31 15.72 eV View
- 32 16.53 eV View
- 33 17.66 eV View
- 34 17.91 eV View
- 35 17.93 eV View
- 36 18.00 eV View
- 37 18.98 eV View
- 38 19.36 eV View
- 39 19.47 eV View
- 40 19.93 eV View
- 41 20.46 eV View
- 42 20.50 eV View
- 43 20.71 eV View
- 44 20.79 eV View
- 45 21.11 eV View
- 46 21.55 eV View
- 47 21.81 eV View
- 48 21.89 eV View
- 49 22.21 eV View
- 50 22.29 eV View
- 51 22.74 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 58.84 cm-1 View
- 2 73.99 cm-1 View
- 3 116.73 cm-1 View
- 4 119.53 cm-1 View
- 5 122.81 cm-1 View
- 6 196.55 cm-1 View
- 7 198.64 cm-1 View
- 8 284.79 cm-1 View
- 9 326.49 cm-1 View
- 10 460.45 cm-1 View
- 11 519.62 cm-1 View
- 12 757.91 cm-1 View
- 13 779.98 cm-1 View
- 14 825.67 cm-1 View
- 15 889.19 cm-1 View
- 16 950.94 cm-1 View
- 17 951.15 cm-1 View
- 18 964.34 cm-1 View
- 19 993.48 cm-1 View
- 20 1091.83 cm-1 View
- 21 1119.00 cm-1 View
- 22 1121.34 cm-1 View
- 23 1123.24 cm-1 View
- 24 1127.34 cm-1 View
- 25 1134.82 cm-1 View
- 26 1138.24 cm-1 View
- 27 1141.73 cm-1 View
- 28 1158.65 cm-1 View
- 29 1163.57 cm-1 View
- 30 1167.53 cm-1 View
- 31 1170.19 cm-1 View
- 32 1212.74 cm-1 View
- 33 1260.55 cm-1 View
- 34 1324.67 cm-1 View
- 35 1371.43 cm-1 View
- 36 1385.53 cm-1 View
- 37 1385.59 cm-1 View
- 38 1409.04 cm-1 View
- 39 1409.09 cm-1 View
- 40 1409.21 cm-1 View
- 41 1410.03 cm-1 View
- 42 1412.14 cm-1 View
- 43 1412.37 cm-1 View
- 44 1421.73 cm-1 View
- 45 1423.54 cm-1 View
- 46 1434.29 cm-1 View
- 47 1439.22 cm-1 View
- 48 2936.97 cm-1 View
- 49 2944.69 cm-1 View
- 50 2952.45 cm-1 View
- 51 2958.23 cm-1 View
- 52 2959.96 cm-1 View
- 53 3026.71 cm-1 View
- 54 3030.26 cm-1 View
- 55 3030.90 cm-1 View
- 56 3034.35 cm-1 View
- 57 3034.46 cm-1 View
- 58 3078.60 cm-1 View
- 59 3078.89 cm-1 View
- 60 3084.56 cm-1 View
- 61 3084.95 cm-1 View
- 62 3181.60 cm-1 View
- 63 3182.13 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 30.57 | kJ mol-1 |
| Polar Solvation Energy | -0.61 | kJ mol-1 |
| Nonpolar Solvation Energy | 31.22 | kJ mol-1 |
| Surface Area | 107.80 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.01 | Debye |