Molecule SMILES: CN1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 3.33078, 2.33697, 1.38533
Dipole moment mu (Debye): 1.1277
Isotropic polarizability alpha (Bohr^3): 61.46
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 821.4655
Zero-point vibrational energy (Hartree): 0.096166
Internal energy at 0 K (Hartree): -398.677209
Internal energy at 298.15 K (Hartree): -398.670031
Enthalpy at 298.15 K (Hartree): -398.669087
Free energy at 298.15 K (Hartree): -398.709215
Heat capacity at 298.15 K (cal/mol K): 25.159
Atomization energy at 0 K (kcal/mol): -1398.695598185
Atomization energy at 298.15 K (kcal/mol): -1405.7456618
Atomization enthalpy at 298.15 K (kcal/mol): -1412.857221297
Atomization free energy at 298.15 K (kcal/mol): -1311.515145306