Molecule SMILES: O=C1CN2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.15267, 1.87759, 1.53369
Dipole moment mu (Debye): 2.3545
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 872.9022
Zero-point vibrational energy (Hartree): 0.12676
Internal energy at 0 K (Hartree): -400.747911
Internal energy at 298.15 K (Hartree): -400.74161
Enthalpy at 298.15 K (Hartree): -400.740666
Free energy at 298.15 K (Hartree): -400.778482
Heat capacity at 298.15 K (cal/mol K): 26.004
Atomization energy at 0 K (kcal/mol): -1675.546921404
Atomization energy at 298.15 K (kcal/mol): -1685.814223662
Atomization enthalpy at 298.15 K (kcal/mol): -1694.704143665
Atomization free energy at 298.15 K (kcal/mol): -1565.223936605