Molecule SMILES: CC1=C2CN3C2C3C1=O
Rotational constants A, B, C (GHz): 2.82217, 1.90864, 1.3363
Dipole moment mu (Debye): 2.8933
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1466
Electronic spatial extent r2 (Bohr^2): 945.8896
Zero-point vibrational energy (Hartree): 0.123792
Internal energy at 0 K (Hartree): -400.654725
Internal energy at 298.15 K (Hartree): -400.64732
Enthalpy at 298.15 K (Hartree): -400.646375
Free energy at 298.15 K (Hartree): -400.686669
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1617.07186773
Atomization energy at 298.15 K (kcal/mol): -1626.646400052
Atomization enthalpy at 298.15 K (kcal/mol): -1635.535692546
Atomization free energy at 298.15 K (kcal/mol): -1507.610452788