Molecule SMILES: CC1=NC2(CC2O1)C=O
Rotational constants A, B, C (GHz): 4.2036, 1.18432, 1.04147
Dipole moment mu (Debye): 2.8965
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1146.0402
Zero-point vibrational energy (Hartree): 0.123149
Internal energy at 0 K (Hartree): -437.904554
Internal energy at 298.15 K (Hartree): -437.896498
Enthalpy at 298.15 K (Hartree): -437.895554
Free energy at 298.15 K (Hartree): -437.937255
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1637.1659609281
Atomization energy at 298.15 K (kcal/mol): -1646.3313573821
Atomization enthalpy at 298.15 K (kcal/mol): -1655.221277385
Atomization free energy at 298.15 K (kcal/mol): -1527.923546627