1h-pyrrole
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 | 216.45 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 226.36 | 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 | 38.72 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 71.98 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 161.19 | J mol-1 K-1 |
| Rotational | 101.75 | J mol-1 K-1 |
| Vibrational | 15.99 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 278.93 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 113.32 | kJ mol-1 |
Molecular Orbitals
- 1 -419.10 eV View
- 2 -300.35 eV View
- 3 -300.34 eV View
- 4 -298.96 eV View
- 5 -298.96 eV View
- 6 -32.92 eV View
- 7 -26.51 eV View
- 8 -24.63 eV View
- 9 -20.03 eV View
- 10 -18.92 eV View
- 11 -18.43 eV View
- 12 -14.32 eV View
- 13 -14.15 eV View
- 14 -13.77 eV View
- 15 -13.01 eV View
- 16 -12.45 eV View
- 17 -7.60 eV View
- 18 -6.26 eV View
- 19 8.51 eV View
- 20 11.07 eV View
- 21 15.74 eV View
- 22 16.69 eV View
- 23 18.52 eV View
- 24 19.02 eV View
- 25 19.13 eV View
- 26 20.74 eV View
- 27 21.42 eV View
- 28 26.03 eV View
- 29 28.07 eV View
- 30 30.61 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 344.66 cm-1 View
- 2 527.51 cm-1 View
- 3 529.26 cm-1 View
- 4 755.23 cm-1 View
- 5 786.28 cm-1 View
- 6 846.58 cm-1 View
- 7 858.35 cm-1 View
- 8 873.07 cm-1 View
- 9 939.80 cm-1 View
- 10 1034.85 cm-1 View
- 11 1068.20 cm-1 View
- 12 1086.54 cm-1 View
- 13 1135.06 cm-1 View
- 14 1247.77 cm-1 View
- 15 1295.50 cm-1 View
- 16 1505.83 cm-1 View
- 17 1515.34 cm-1 View
- 18 1540.11 cm-1 View
- 19 1658.06 cm-1 View
- 20 3122.66 cm-1 View
- 21 3127.02 cm-1 View
- 22 3156.15 cm-1 View
- 23 3168.28 cm-1 View
- 24 3479.15 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -4.65 | kJ mol-1 |
| Polar Solvation Energy | -14.93 | kJ mol-1 |
| Nonpolar Solvation Energy | 10.24 | kJ mol-1 |
| Surface Area | 84.86 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.92 | Debye |