Molecule SMILES: O=CN1C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 3.90225, 1.19431, 0.97687
Dipole moment mu (Debye): 2.1244
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1133.6846
Zero-point vibrational energy (Hartree): 0.100919
Internal energy at 0 K (Hartree): -436.695022
Internal energy at 298.15 K (Hartree): -436.687717
Enthalpy at 298.15 K (Hartree): -436.686773
Free energy at 298.15 K (Hartree): -436.727223
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1506.025365054
Atomization energy at 298.15 K (kcal/mol): -1513.884915279
Atomization enthalpy at 298.15 K (kcal/mol): -1521.588843272
Atomization free energy at 298.15 K (kcal/mol): -1409.840158025