Molecule SMILES: Cc1cn(c(=O)[nH]1)C=O
Rotational constants A, B, C (GHz): 3.66545, 1.22036, 0.9208
Dipole moment mu (Debye): 6.7214
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1204.6747
Zero-point vibrational energy (Hartree): 0.112478
Internal energy at 0 K (Hartree): -454.026676
Internal energy at 298.15 K (Hartree): -454.018299
Enthalpy at 298.15 K (Hartree): -454.017355
Free energy at 298.15 K (Hartree): -454.059756
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1565.1944436821
Atomization energy at 298.15 K (kcal/mol): -1573.269229494
Atomization enthalpy at 298.15 K (kcal/mol): -1581.566153492
Atomization free energy at 298.15 K (kcal/mol): -1462.567229259