Molecule SMILES: O=CC1N=C2OC3C1C23
Rotational constants A, B, C (GHz): 3.70238, 1.45255, 1.34595
Dipole moment mu (Debye): 3.4171
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 938.6701
Zero-point vibrational energy (Hartree): 0.098529
Internal energy at 0 K (Hartree): -436.54388
Internal energy at 298.15 K (Hartree): -436.536908
Enthalpy at 298.15 K (Hartree): -436.535964
Free energy at 298.15 K (Hartree): -436.575767
Heat capacity at 298.15 K (cal/mol K): 26.573
Atomization energy at 0 K (kcal/mol): -1411.182399776
Atomization energy at 298.15 K (kcal/mol): -1419.250910498
Atomization enthalpy at 298.15 K (kcal/mol): -1426.954838491
Atomization free energy at 298.15 K (kcal/mol): -1314.800154921