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 | 580.38 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 590.29 | 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 | 119.39 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 404.00 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -189.44 | 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 20.45 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 58.80 cm-1 View
- 2 73.56 cm-1 View
- 3 116.68 cm-1 View
- 4 119.47 cm-1 View
- 5 122.82 cm-1 View
- 6 197.09 cm-1 View
- 7 198.29 cm-1 View
- 8 284.83 cm-1 View
- 9 326.50 cm-1 View
- 10 460.53 cm-1 View
- 11 519.64 cm-1 View
- 12 757.84 cm-1 View
- 13 779.99 cm-1 View
- 14 825.72 cm-1 View
- 15 889.22 cm-1 View
- 16 950.95 cm-1 View
- 17 951.19 cm-1 View
- 18 964.35 cm-1 View
- 19 993.53 cm-1 View
- 20 1091.78 cm-1 View
- 21 1119.03 cm-1 View
- 22 1121.40 cm-1 View
- 23 1123.26 cm-1 View
- 24 1127.29 cm-1 View
- 25 1134.76 cm-1 View
- 26 1138.35 cm-1 View
- 27 1141.79 cm-1 View
- 28 1158.55 cm-1 View
- 29 1163.56 cm-1 View
- 30 1167.68 cm-1 View
- 31 1170.16 cm-1 View
- 32 1212.79 cm-1 View
- 33 1260.63 cm-1 View
- 34 1324.65 cm-1 View
- 35 1371.44 cm-1 View
- 36 1385.54 cm-1 View
- 37 1385.59 cm-1 View
- 38 1409.07 cm-1 View
- 39 1409.11 cm-1 View
- 40 1409.23 cm-1 View
- 41 1409.94 cm-1 View
- 42 1412.05 cm-1 View
- 43 1412.29 cm-1 View
- 44 1421.71 cm-1 View
- 45 1423.53 cm-1 View
- 46 1434.26 cm-1 View
- 47 1439.12 cm-1 View
- 48 2936.85 cm-1 View
- 49 2944.51 cm-1 View
- 50 2952.34 cm-1 View
- 51 2958.05 cm-1 View
- 52 2959.81 cm-1 View
- 53 3026.59 cm-1 View
- 54 3030.00 cm-1 View
- 55 3030.78 cm-1 View
- 56 3034.21 cm-1 View
- 57 3034.31 cm-1 View
- 58 3078.76 cm-1 View
- 59 3078.77 cm-1 View
- 60 3084.69 cm-1 View
- 61 3084.73 cm-1 View
- 62 3181.74 cm-1 View
- 63 3181.77 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 32.17 | kJ mol-1 |
| Polar Solvation Energy | -0.94 | kJ mol-1 |
| Nonpolar Solvation Energy | 33.11 | kJ mol-1 |
| Surface Area | 114.12 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.01 | Debye |