Molecule SMILES: O=CC1C2C3N2C1C3=O
Rotational constants A, B, C (GHz): 2.67586, 1.72391, 1.37024
Dipole moment mu (Debye): 3.1392
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 930.8842
Zero-point vibrational energy (Hartree): 0.100385
Internal energy at 0 K (Hartree): -436.639486
Internal energy at 298.15 K (Hartree): -436.632381
Enthalpy at 298.15 K (Hartree): -436.631437
Free energy at 298.15 K (Hartree): -436.671774
Heat capacity at 298.15 K (cal/mol K): 26.123
Atomization energy at 0 K (kcal/mol): -1471.17602523
Atomization energy at 298.15 K (kcal/mol): -1479.161077255
Atomization enthalpy at 298.15 K (kcal/mol): -1486.865005248
Atomization free energy at 298.15 K (kcal/mol): -1375.0454114841