Molecule SMILES: CC1CC1NC=O
Rotational constants A, B, C (GHz): 4.4411, 2.03622, 1.65616
Dipole moment mu (Debye): 3.456
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 787.5592
Zero-point vibrational energy (Hartree): 0.136567
Internal energy at 0 K (Hartree): -325.790442
Internal energy at 298.15 K (Hartree): -325.782829
Enthalpy at 298.15 K (Hartree): -325.781885
Free energy at 298.15 K (Hartree): -325.822514
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1509.588988665
Atomization energy at 298.15 K (kcal/mol): -1519.031744097
Atomization enthalpy at 298.15 K (kcal/mol): -1527.922919118
Atomization free energy at 298.15 K (kcal/mol): -1405.0911699131