Molecule SMILES: O=CC1NC2C1CC2=O
Rotational constants A, B, C (GHz): 3.86624, 1.0841, 0.99772
Dipole moment mu (Debye): 2.5252
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1175.3305
Zero-point vibrational energy (Hartree): 0.123177
Internal energy at 0 K (Hartree): -437.858985
Internal energy at 298.15 K (Hartree): -437.850998
Enthalpy at 298.15 K (Hartree): -437.850054
Free energy at 298.15 K (Hartree): -437.892459
Heat capacity at 298.15 K (cal/mol K): 29.375
Atomization energy at 0 K (kcal/mol): -1608.5710033071
Atomization energy at 298.15 K (kcal/mol): -1617.779697882
Atomization enthalpy at 298.15 K (kcal/mol): -1626.669617885
Atomization free energy at 298.15 K (kcal/mol): -1499.813653463