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 | 503.61 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 513.53 | 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 | 94.30 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 372.55 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -166.79 | 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 17.93 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 66.30 cm-1 View
- 2 92.38 cm-1 View
- 3 120.56 cm-1 View
- 4 160.32 cm-1 View
- 5 194.46 cm-1 View
- 6 200.62 cm-1 View
- 7 333.47 cm-1 View
- 8 400.93 cm-1 View
- 9 505.94 cm-1 View
- 10 760.73 cm-1 View
- 11 793.88 cm-1 View
- 12 857.71 cm-1 View
- 13 932.75 cm-1 View
- 14 952.81 cm-1 View
- 15 964.13 cm-1 View
- 16 987.79 cm-1 View
- 17 1098.60 cm-1 View
- 18 1116.93 cm-1 View
- 19 1117.49 cm-1 View
- 20 1130.60 cm-1 View
- 21 1132.29 cm-1 View
- 22 1148.23 cm-1 View
- 23 1150.55 cm-1 View
- 24 1160.38 cm-1 View
- 25 1163.67 cm-1 View
- 26 1164.02 cm-1 View
- 27 1220.56 cm-1 View
- 28 1284.70 cm-1 View
- 29 1354.78 cm-1 View
- 30 1383.54 cm-1 View
- 31 1385.85 cm-1 View
- 32 1409.04 cm-1 View
- 33 1409.16 cm-1 View
- 34 1410.15 cm-1 View
- 35 1411.76 cm-1 View
- 36 1412.41 cm-1 View
- 37 1412.75 cm-1 View
- 38 1424.78 cm-1 View
- 39 1431.04 cm-1 View
- 40 1439.21 cm-1 View
- 41 2938.71 cm-1 View
- 42 2948.39 cm-1 View
- 43 2956.87 cm-1 View
- 44 2960.17 cm-1 View
- 45 3028.02 cm-1 View
- 46 3031.40 cm-1 View
- 47 3033.84 cm-1 View
- 48 3035.02 cm-1 View
- 49 3078.16 cm-1 View
- 50 3079.17 cm-1 View
- 51 3084.22 cm-1 View
- 52 3084.72 cm-1 View
- 53 3181.13 cm-1 View
- 54 3181.99 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 27.68 | kJ mol-1 |
| Polar Solvation Energy | -0.63 | kJ mol-1 |
| Nonpolar Solvation Energy | 28.30 | kJ mol-1 |
| Surface Area | 106.73 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.00 | Debye |