Molecule SMILES: O=CC1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.31025, 1.44935, 1.30131
Dipole moment mu (Debye): 3.0243
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1003.7765
Zero-point vibrational energy (Hartree): 0.137023
Internal energy at 0 K (Hartree): -384.663187
Internal energy at 298.15 K (Hartree): -384.656178
Enthalpy at 298.15 K (Hartree): -384.655234
Free energy at 298.15 K (Hartree): -384.695231
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1770.986020232
Atomization energy at 298.15 K (kcal/mol): -1781.6982263711
Atomization enthalpy at 298.15 K (kcal/mol): -1791.181142379
Atomization free energy at 298.15 K (kcal/mol): -1655.209982223