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 | 581.08 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 591.00 | 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 | 116.31 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 149.57 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.20 | J mol-1 K-1 |
| Rotational | 119.37 | J mol-1 K-1 |
| Vibrational | 108.67 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 394.23 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -186.91 | kJ mol-1 |
Molecular Orbitals
- 1 -300.36 eV View
- 2 -300.36 eV View
- 3 -300.26 eV View
- 4 -300.25 eV View
- 5 -300.23 eV View
- 6 -300.16 eV View
- 7 -300.13 eV View
- 8 -28.67 eV View
- 9 -27.54 eV View
- 10 -25.84 eV View
- 11 -23.97 eV View
- 12 -21.84 eV View
- 13 -20.51 eV View
- 14 -20.08 eV View
- 15 -16.86 eV View
- 16 -15.85 eV View
- 17 -15.76 eV View
- 18 -15.02 eV View
- 19 -14.47 eV View
- 20 -13.90 eV View
- 21 -13.84 eV View
- 22 -13.25 eV View
- 23 -12.58 eV View
- 24 -12.18 eV View
- 25 -11.99 eV View
- 26 -11.61 eV View
- 27 -11.51 eV View
- 28 -10.81 eV View
- 29 -10.48 eV View
- 30 15.23 eV View
- 31 15.63 eV View
- 32 16.57 eV View
- 33 16.91 eV View
- 34 17.20 eV View
- 35 17.85 eV View
- 36 18.01 eV View
- 37 18.75 eV View
- 38 18.98 eV View
- 39 19.78 eV View
- 40 19.95 eV View
- 41 20.23 eV View
- 42 20.51 eV View
- 43 20.83 eV View
- 44 21.05 eV View
- 45 21.48 eV View
- 46 21.56 eV View
- 47 21.82 eV View
- 48 22.21 eV View
- 49 22.56 eV View
- 50 22.67 eV View
- 51 24.13 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 59.07 cm-1 View
- 2 83.29 cm-1 View
- 3 94.59 cm-1 View
- 4 148.75 cm-1 View
- 5 197.24 cm-1 View
- 6 204.51 cm-1 View
- 7 303.61 cm-1 View
- 8 351.15 cm-1 View
- 9 398.18 cm-1 View
- 10 438.80 cm-1 View
- 11 508.47 cm-1 View
- 12 768.24 cm-1 View
- 13 822.49 cm-1 View
- 14 838.16 cm-1 View
- 15 870.40 cm-1 View
- 16 925.43 cm-1 View
- 17 958.62 cm-1 View
- 18 973.15 cm-1 View
- 19 999.45 cm-1 View
- 20 1041.76 cm-1 View
- 21 1048.07 cm-1 View
- 22 1111.52 cm-1 View
- 23 1120.81 cm-1 View
- 24 1126.81 cm-1 View
- 25 1137.39 cm-1 View
- 26 1141.40 cm-1 View
- 27 1151.65 cm-1 View
- 28 1154.75 cm-1 View
- 29 1171.76 cm-1 View
- 30 1174.99 cm-1 View
- 31 1191.61 cm-1 View
- 32 1253.02 cm-1 View
- 33 1289.76 cm-1 View
- 34 1328.60 cm-1 View
- 35 1357.98 cm-1 View
- 36 1383.99 cm-1 View
- 37 1395.00 cm-1 View
- 38 1403.68 cm-1 View
- 39 1408.11 cm-1 View
- 40 1409.03 cm-1 View
- 41 1411.11 cm-1 View
- 42 1411.91 cm-1 View
- 43 1412.83 cm-1 View
- 44 1418.79 cm-1 View
- 45 1423.29 cm-1 View
- 46 1433.49 cm-1 View
- 47 1470.88 cm-1 View
- 48 2934.33 cm-1 View
- 49 2947.27 cm-1 View
- 50 2948.82 cm-1 View
- 51 2949.98 cm-1 View
- 52 2955.85 cm-1 View
- 53 3020.83 cm-1 View
- 54 3025.31 cm-1 View
- 55 3030.42 cm-1 View
- 56 3032.25 cm-1 View
- 57 3033.68 cm-1 View
- 58 3073.35 cm-1 View
- 59 3078.58 cm-1 View
- 60 3083.83 cm-1 View
- 61 3083.99 cm-1 View
- 62 3177.63 cm-1 View
- 63 3181.09 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 25.39 | kJ mol-1 |
| Polar Solvation Energy | -1.02 | kJ mol-1 |
| Nonpolar Solvation Energy | 26.38 | kJ mol-1 |
| Surface Area | 113.75 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.04 | Debye |