Molecule SMILES: O=CC1C2C(CN12)C=O
Rotational constants A, B, C (GHz): 3.34555, 1.12772, 1.00858
Dipole moment mu (Debye): 2.9599
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1178.8969
Zero-point vibrational energy (Hartree): 0.122739
Internal energy at 0 K (Hartree): -437.842162
Internal energy at 298.15 K (Hartree): -437.83394
Enthalpy at 298.15 K (Hartree): -437.832996
Free energy at 298.15 K (Hartree): -437.875835
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1598.0144194
Atomization energy at 298.15 K (kcal/mol): -1607.07564936
Atomization enthalpy at 298.15 K (kcal/mol): -1615.965569363
Atomization free energy at 298.15 K (kcal/mol): -1489.381943847