Molecule SMILES: CC1CC1C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.90156, 1.09858, 0.86748
Dipole moment mu (Debye): 3.9394
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1357.9113
Zero-point vibrational energy (Hartree): 0.169754
Internal energy at 0 K (Hartree): -440.310011
Internal energy at 298.15 K (Hartree): -440.300064
Enthalpy at 298.15 K (Hartree): -440.29912
Free energy at 298.15 K (Hartree): -440.345229
Heat capacity at 298.15 K (cal/mol K): 36.779
Atomization energy at 0 K (kcal/mol): -1890.9086377131
Atomization energy at 298.15 K (kcal/mol): -1902.4416256241
Atomization enthalpy at 298.15 K (kcal/mol): -1913.7035296471
Atomization free energy at 298.15 K (kcal/mol): -1756.5037400211