Molecule SMILES: CC1CC1C(=N)NC=O
Rotational constants A, B, C (GHz): 3.62492, 0.89381, 0.86905
Dipole moment mu (Debye): 4.5276
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1417.9246
Zero-point vibrational energy (Hartree): 0.159454
Internal energy at 0 K (Hartree): -419.232774
Internal energy at 298.15 K (Hartree): -419.223506
Enthalpy at 298.15 K (Hartree): -419.222562
Free energy at 298.15 K (Hartree): -419.267494
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1830.513406499
Atomization energy at 298.15 K (kcal/mol): -1841.583920277
Atomization enthalpy at 298.15 K (kcal/mol): -1852.252828295
Atomization free energy at 298.15 K (kcal/mol): -1702.4294069641