Molecule SMILES: O=CC1N2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.25279, 1.65265, 1.37451
Dipole moment mu (Debye): 2.0168
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 940.6232
Zero-point vibrational energy (Hartree): 0.123674
Internal energy at 0 K (Hartree): -400.624618
Internal energy at 298.15 K (Hartree): -400.61754
Enthalpy at 298.15 K (Hartree): -400.616596
Free energy at 298.15 K (Hartree): -400.656235
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1598.179454267
Atomization energy at 298.15 K (kcal/mol): -1607.9591820321
Atomization enthalpy at 298.15 K (kcal/mol): -1616.849102035
Atomization free energy at 298.15 K (kcal/mol): -1488.512843882