Molecule SMILES: C1CC(=O)NC=C1C=O
Rotational constants A, B, C (GHz): 4.62261, 1.0014, 0.84073
Dipole moment mu (Debye): 2.5945
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1285.4086
Zero-point vibrational energy (Hartree): 0.125771
Internal energy at 0 K (Hartree): -437.959758
Internal energy at 298.15 K (Hartree): -437.951916
Enthalpy at 298.15 K (Hartree): -437.950972
Free energy at 298.15 K (Hartree): -437.992478
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1671.8069677641
Atomization energy at 298.15 K (kcal/mol): -1681.106651144
Atomization enthalpy at 298.15 K (kcal/mol): -1689.996571147
Atomization free energy at 298.15 K (kcal/mol): -1562.5764761341