Molecule SMILES: CC1CC1C1CN1C=O
Rotational constants A, B, C (GHz): 3.76103, 0.90103, 0.79776
Dipole moment mu (Debye): 3.9166
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1471.2757
Zero-point vibrational energy (Hartree): 0.169997
Internal energy at 0 K (Hartree): -403.129785
Internal energy at 298.15 K (Hartree): -403.120489
Enthalpy at 298.15 K (Hartree): -403.119545
Free energy at 298.15 K (Hartree): -403.164636
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -1914.4910534421
Atomization energy at 298.15 K (kcal/mol): -1926.4331772211
Atomization enthalpy at 298.15 K (kcal/mol): -1937.695081244
Atomization free energy at 298.15 K (kcal/mol): -1780.1118836191