Molecule SMILES: CN1CC1(C)C(N)=O
Rotational constants A, B, C (GHz): 3.34473, 1.6632, 1.35025
Dipole moment mu (Debye): 3.2769
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 972.1596
Zero-point vibrational energy (Hartree): 0.152829
Internal energy at 0 K (Hartree): -381.133236
Internal energy at 298.15 K (Hartree): -381.12438
Enthalpy at 298.15 K (Hartree): -381.123436
Free energy at 298.15 K (Hartree): -381.166214
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1671.9004666051
Atomization energy at 298.15 K (kcal/mol): -1682.340333838
Atomization enthalpy at 298.15 K (kcal/mol): -1692.41687336
Atomization free energy at 298.15 K (kcal/mol): -1551.8504647971