Molecule SMILES: O=CC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.33244, 2.05081, 1.50578
Dipole moment mu (Debye): 2.2015
Isotropic polarizability alpha (Bohr^3): 59.02
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 808.8994
Zero-point vibrational energy (Hartree): 0.094578
Internal energy at 0 K (Hartree): -398.579126
Internal energy at 298.15 K (Hartree): -398.572263
Enthalpy at 298.15 K (Hartree): -398.571319
Free energy at 298.15 K (Hartree): -398.610624
Heat capacity at 298.15 K (cal/mol K): 24.571
Atomization energy at 0 K (kcal/mol): -1337.147632938
Atomization energy at 298.15 K (kcal/mol): -1344.395361888
Atomization enthalpy at 298.15 K (kcal/mol): -1351.506921385
Atomization free energy at 298.15 K (kcal/mol): -1249.648405487