Molecule SMILES: O=CC1CC11CNC1=O
Rotational constants A, B, C (GHz): 3.14247, 1.06826, 0.98446
Dipole moment mu (Debye): 4.2238
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1222.6947
Zero-point vibrational energy (Hartree): 0.123348
Internal energy at 0 K (Hartree): -437.900117
Internal energy at 298.15 K (Hartree): -437.891633
Enthalpy at 298.15 K (Hartree): -437.890689
Free energy at 298.15 K (Hartree): -437.93394
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1634.3817034951
Atomization energy at 298.15 K (kcal/mol): -1643.2785260971
Atomization enthalpy at 298.15 K (kcal/mol): -1652.1684461
Atomization free energy at 298.15 K (kcal/mol): -1525.8433542921