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 | 403.44 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 413.35 | 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 | 108.87 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 142.12 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.56 | J mol-1 K-1 |
| Rotational | 120.55 | J mol-1 K-1 |
| Vibrational | 96.88 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 386.00 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -260.89 | kJ mol-1 |
Molecular Orbitals
- 1 -540.33 eV View
- 2 -295.96 eV View
- 3 -295.50 eV View
- 4 -294.77 eV View
- 5 -294.23 eV View
- 6 -294.19 eV View
- 7 -293.01 eV View
- 8 -292.81 eV View
- 9 -292.60 eV View
- 10 -27.17 eV View
- 11 -23.63 eV View
- 12 -21.70 eV View
- 13 -20.69 eV View
- 14 -18.95 eV View
- 15 -17.25 eV View
- 16 -14.78 eV View
- 17 -13.80 eV View
- 18 -10.92 eV View
- 19 -10.69 eV View
- 20 -10.32 eV View
- 21 -9.80 eV View
- 22 -9.75 eV View
- 23 -9.42 eV View
- 24 -8.46 eV View
- 25 -7.98 eV View
- 26 -6.95 eV View
- 27 -6.53 eV View
- 28 -5.96 eV View
- 29 -5.10 eV View
- 30 -3.74 eV View
- 31 -2.11 eV View
- 32 -0.69 eV View
- 33 2.15 eV View
- 34 13.33 eV View
- 35 14.37 eV View
- 36 19.45 eV View
- 37 21.32 eV View
- 38 21.81 eV View
- 39 22.64 eV View
- 40 23.62 eV View
- 41 23.98 eV View
- 42 24.16 eV View
- 43 24.60 eV View
- 44 24.75 eV View
- 45 24.94 eV View
- 46 25.85 eV View
- 47 26.40 eV View
- 48 26.78 eV View
- 49 29.93 eV View
- 50 31.16 eV View
- 51 31.50 eV View
- 52 33.06 eV View
- 53 36.27 eV View
- 54 38.16 eV View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -237.14 | kJ mol-1 |
| Polar Solvation Energy | -250.53 | kJ mol-1 |
| Nonpolar Solvation Energy | 13.38 | kJ mol-1 |
| Surface Area | 118.82 | Å2 |
| Charge of Molecule | -1 | |
| Dipole | 6.83 | Debye |