Hexane
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 | 503.60 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 513.52 | 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 | 98.20 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 131.46 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 164.31 | J mol-1 K-1 |
| Rotational | 113.93 | J mol-1 K-1 |
| Vibrational | 94.35 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 372.60 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -166.77 | kJ mol-1 |
Molecular Orbitals
- 1 -300.37 eV View
- 2 -300.37 eV View
- 3 -300.28 eV View
- 4 -300.28 eV View
- 5 -300.16 eV View
- 6 -300.16 eV View
- 7 -28.55 eV View
- 8 -27.21 eV View
- 9 -25.10 eV View
- 10 -22.60 eV View
- 11 -20.63 eV View
- 12 -20.43 eV View
- 13 -16.87 eV View
- 14 -15.73 eV View
- 15 -15.34 eV View
- 16 -14.92 eV View
- 17 -14.14 eV View
- 18 -13.48 eV View
- 19 -13.36 eV View
- 20 -12.61 eV View
- 21 -12.20 eV View
- 22 -11.65 eV View
- 23 -11.64 eV View
- 24 -11.38 eV View
- 25 -10.64 eV View
- 26 15.58 eV View
- 27 15.89 eV View
- 28 16.90 eV View
- 29 17.80 eV View
- 30 17.92 eV View
- 31 18.53 eV View
- 32 18.78 eV View
- 33 19.00 eV View
- 34 19.98 eV View
- 35 20.15 eV View
- 36 20.43 eV View
- 37 20.55 eV View
- 38 20.85 eV View
- 39 21.35 eV View
- 40 21.59 eV View
- 41 21.69 eV View
- 42 22.03 eV View
- 43 22.20 eV View
- 44 22.65 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 66.09 cm-1 View
- 2 91.95 cm-1 View
- 3 120.21 cm-1 View
- 4 160.56 cm-1 View
- 5 194.91 cm-1 View
- 6 200.70 cm-1 View
- 7 333.62 cm-1 View
- 8 400.94 cm-1 View
- 9 505.98 cm-1 View
- 10 760.40 cm-1 View
- 11 793.67 cm-1 View
- 12 857.63 cm-1 View
- 13 932.85 cm-1 View
- 14 952.69 cm-1 View
- 15 963.98 cm-1 View
- 16 987.98 cm-1 View
- 17 1098.59 cm-1 View
- 18 1116.84 cm-1 View
- 19 1117.52 cm-1 View
- 20 1130.65 cm-1 View
- 21 1132.31 cm-1 View
- 22 1148.23 cm-1 View
- 23 1150.48 cm-1 View
- 24 1160.38 cm-1 View
- 25 1163.72 cm-1 View
- 26 1164.05 cm-1 View
- 27 1220.60 cm-1 View
- 28 1284.70 cm-1 View
- 29 1354.72 cm-1 View
- 30 1383.53 cm-1 View
- 31 1385.84 cm-1 View
- 32 1408.90 cm-1 View
- 33 1408.94 cm-1 View
- 34 1410.20 cm-1 View
- 35 1411.89 cm-1 View
- 36 1412.40 cm-1 View
- 37 1412.80 cm-1 View
- 38 1424.77 cm-1 View
- 39 1430.93 cm-1 View
- 40 1439.13 cm-1 View
- 41 2938.56 cm-1 View
- 42 2948.33 cm-1 View
- 43 2956.79 cm-1 View
- 44 2960.03 cm-1 View
- 45 3027.82 cm-1 View
- 46 3031.12 cm-1 View
- 47 3033.95 cm-1 View
- 48 3034.62 cm-1 View
- 49 3078.46 cm-1 View
- 50 3078.61 cm-1 View
- 51 3084.45 cm-1 View
- 52 3084.65 cm-1 View
- 53 3181.40 cm-1 View
- 54 3181.59 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 21.56 | kJ mol-1 |
| Polar Solvation Energy | -0.54 | kJ mol-1 |
| Nonpolar Solvation Energy | 22.11 | kJ mol-1 |
| Surface Area | 95.69 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.00 | Debye |