Molecule SMILES: O=CNC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.2581, 1.29337, 1.00638
Dipole moment mu (Debye): 1.1475
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1141.5228
Zero-point vibrational energy (Hartree): 0.124043
Internal energy at 0 K (Hartree): -437.898968
Internal energy at 298.15 K (Hartree): -437.890863
Enthalpy at 298.15 K (Hartree): -437.889919
Free energy at 298.15 K (Hartree): -437.932645
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1633.6606956541
Atomization energy at 298.15 K (kcal/mol): -1642.7953441671
Atomization enthalpy at 298.15 K (kcal/mol): -1651.68526417
Atomization free energy at 298.15 K (kcal/mol): -1525.030730137