ethylbenzene oxidane
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 | 431.77 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 441.69 | 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 | 112.80 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 146.06 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.67 | J mol-1 K-1 |
| Rotational | 120.92 | J mol-1 K-1 |
| Vibrational | 85.33 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 374.92 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 1981.92 | kJ mol-1 |
Molecular Orbitals
- 1 -570.91 eV View
- 2 -315.90 eV View
- 3 -312.31 eV View
- 4 -312.30 eV View
- 5 -312.01 eV View
- 6 -311.83 eV View
- 7 -311.01 eV View
- 8 -310.50 eV View
- 9 -310.24 eV View
- 10 -52.18 eV View
- 11 -40.97 eV View
- 12 -38.87 eV View
- 13 -36.75 eV View
- 14 -36.27 eV View
- 15 -34.08 eV View
- 16 -33.04 eV View
- 17 -31.85 eV View
- 18 -30.92 eV View
- 19 -29.12 eV View
- 20 -28.42 eV View
- 21 -27.35 eV View
- 22 -26.27 eV View
- 23 -25.33 eV View
- 24 -24.95 eV View
- 25 -24.69 eV View
- 26 -24.61 eV View
- 27 -23.53 eV View
- 28 -22.62 eV View
- 29 -22.49 eV View
- 30 -21.60 eV View
- 31 -18.76 eV View
- 32 -18.02 eV View
- 33 -8.39 eV View
- 34 -2.31 eV View
- 35 -2.15 eV View
- 36 -0.84 eV View
- 37 2.23 eV View
- 38 3.28 eV View
- 39 3.81 eV View
- 40 5.82 eV View
- 41 5.99 eV View
- 42 7.07 eV View
- 43 7.69 eV View
- 44 8.18 eV View
- 45 8.89 eV View
- 46 9.31 eV View
- 47 10.05 eV View
- 48 10.53 eV View
- 49 11.28 eV View
- 50 13.29 eV View
- 51 14.06 eV View
- 52 14.41 eV View
- 53 15.04 eV View
- 54 18.55 eV View
- 55 19.96 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 100.23 cm-1 View
- 2 109.97 cm-1 View
- 3 166.44 cm-1 View
- 4 245.72 cm-1 View
- 5 294.68 cm-1 View
- 6 331.89 cm-1 View
- 7 349.13 cm-1 View
- 8 415.54 cm-1 View
- 9 471.78 cm-1 View
- 10 496.33 cm-1 View
- 11 533.31 cm-1 View
- 12 604.43 cm-1 View
- 13 644.63 cm-1 View
- 14 766.15 cm-1 View
- 15 809.99 cm-1 View
- 16 826.75 cm-1 View
- 17 897.44 cm-1 View
- 18 949.84 cm-1 View
- 19 970.00 cm-1 View
- 20 980.52 cm-1 View
- 21 1014.88 cm-1 View
- 22 1024.47 cm-1 View
- 23 1047.54 cm-1 View
- 24 1074.03 cm-1 View
- 25 1098.11 cm-1 View
- 26 1102.79 cm-1 View
- 27 1122.40 cm-1 View
- 28 1154.11 cm-1 View
- 29 1221.89 cm-1 View
- 30 1252.09 cm-1 View
- 31 1296.39 cm-1 View
- 32 1319.83 cm-1 View
- 33 1334.32 cm-1 View
- 34 1357.50 cm-1 View
- 35 1428.24 cm-1 View
- 36 1454.57 cm-1 View
- 37 1568.38 cm-1 View
- 38 1625.57 cm-1 View
- 39 1658.42 cm-1 View
- 40 1745.85 cm-1 View
- 41 1788.54 cm-1 View
- 42 2945.28 cm-1 View
- 43 2971.77 cm-1 View
- 44 2974.96 cm-1 View
- 45 2976.30 cm-1 View
- 46 2986.32 cm-1 View
- 47 2989.76 cm-1 View
- 48 2997.49 cm-1 View
- 49 3078.39 cm-1 View
- 50 3460.48 cm-1 View
- 51 3640.11 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -739.27 | kJ mol-1 |
| Polar Solvation Energy | -756.77 | kJ mol-1 |
| Nonpolar Solvation Energy | 17.51 | kJ mol-1 |
| Surface Area | 109.42 | Å2 |
| Charge of Molecule | 2 | |
| Dipole | 8.57 | Debye |