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 | 262.53 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 272.45 | 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 | 49.17 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 82.43 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 163.40 | J mol-1 K-1 |
| Rotational | 107.45 | J mol-1 K-1 |
| Vibrational | 21.30 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 292.15 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 782.81 | kJ mol-1 |
Molecular Orbitals
- 1 -428.05 eV View
- 2 -309.16 eV View
- 3 -309.15 eV View
- 4 -307.68 eV View
- 5 -306.91 eV View
- 6 -306.91 eV View
- 7 -40.74 eV View
- 8 -34.76 eV View
- 9 -33.31 eV View
- 10 -29.00 eV View
- 11 -28.37 eV View
- 12 -26.03 eV View
- 13 -23.30 eV View
- 14 -23.08 eV View
- 15 -21.96 eV View
- 16 -21.40 eV View
- 17 -20.99 eV View
- 18 -18.85 eV View
- 19 -18.76 eV View
- 20 -15.75 eV View
- 21 -14.42 eV View
- 22 -1.28 eV View
- 23 0.66 eV View
- 24 6.32 eV View
- 25 8.56 eV View
- 26 9.62 eV View
- 27 10.44 eV View
- 28 10.65 eV View
- 29 12.29 eV View
- 30 13.03 eV View
- 31 15.66 eV View
- 32 15.95 eV View
- 33 16.80 eV View
- 34 17.03 eV View
- 35 21.78 eV View
- 36 23.01 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 339.82 cm-1 View
- 2 354.43 cm-1 View
- 3 604.44 cm-1 View
- 4 614.20 cm-1 View
- 5 616.07 cm-1 View
- 6 735.77 cm-1 View
- 7 828.36 cm-1 View
- 8 868.43 cm-1 View
- 9 943.82 cm-1 View
- 10 963.68 cm-1 View
- 11 996.11 cm-1 View
- 12 1046.21 cm-1 View
- 13 1051.30 cm-1 View
- 14 1069.55 cm-1 View
- 15 1135.51 cm-1 View
- 16 1141.97 cm-1 View
- 17 1175.63 cm-1 View
- 18 1199.26 cm-1 View
- 19 1257.40 cm-1 View
- 20 1298.41 cm-1 View
- 21 1499.80 cm-1 View
- 22 1535.43 cm-1 View
- 23 1712.11 cm-1 View
- 24 1728.40 cm-1 View
- 25 2968.43 cm-1 View
- 26 2972.14 cm-1 View
- 27 3020.48 cm-1 View
- 28 3028.58 cm-1 View
- 29 3041.34 cm-1 View
- 30 3375.68 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -207.60 | kJ mol-1 |
| Polar Solvation Energy | -214.43 | kJ mol-1 |
| Nonpolar Solvation Energy | 6.81 | kJ mol-1 |
| Surface Area | 92.45 | Å2 |
| Charge of Molecule | 1 | |
| Dipole | 3.29 | Debye |