Molecule SMILES: CC1=C(CNC1=O)C=O
Rotational constants A, B, C (GHz): 3.08265, 1.25762, 0.90315
Dipole moment mu (Debye): 0.4449
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1216.1703
Zero-point vibrational energy (Hartree): 0.123807
Internal energy at 0 K (Hartree): -437.956747
Internal energy at 298.15 K (Hartree): -437.947977
Enthalpy at 298.15 K (Hartree): -437.947032
Free energy at 298.15 K (Hartree): -437.990672
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1669.9175381651
Atomization energy at 298.15 K (kcal/mol): -1678.634893193
Atomization enthalpy at 298.15 K (kcal/mol): -1687.524185687
Atomization free energy at 298.15 K (kcal/mol): -1561.4431948801