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 | 418.88 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 428.79 | 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 | 85.35 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 118.61 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.44 | J mol-1 K-1 |
| Rotational | 107.34 | J mol-1 K-1 |
| Vibrational | 61.71 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 331.48 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 624.59 | kJ mol-1 |
Molecular Orbitals
- 1 -428.88 eV View
- 2 -307.88 eV View
- 3 -307.88 eV View
- 4 -307.88 eV View
- 5 -307.87 eV View
- 6 -40.71 eV View
- 7 -31.35 eV View
- 8 -31.35 eV View
- 9 -31.35 eV View
- 10 -27.52 eV View
- 11 -23.29 eV View
- 12 -23.29 eV View
- 13 -23.29 eV View
- 14 -20.75 eV View
- 15 -20.75 eV View
- 16 -19.51 eV View
- 17 -19.51 eV View
- 18 -19.50 eV View
- 19 -19.14 eV View
- 20 -19.14 eV View
- 21 -19.14 eV View
- 22 7.21 eV View
- 23 8.06 eV View
- 24 8.06 eV View
- 25 8.06 eV View
- 26 11.91 eV View
- 27 11.91 eV View
- 28 12.55 eV View
- 29 13.13 eV View
- 30 13.13 eV View
- 31 13.13 eV View
- 32 13.63 eV View
- 33 13.63 eV View
- 34 13.63 eV View
- 35 14.45 eV View
- 36 14.46 eV View
- 37 14.46 eV View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -184.89 | kJ mol-1 |
| Polar Solvation Energy | -198.37 | kJ mol-1 |
| Nonpolar Solvation Energy | 13.50 | kJ mol-1 |
| Surface Area | 83.10 | Å2 |
| Charge of Molecule | 1 | |
| Dipole | 0.03 | Debye |