Molecule SMILES: O=C1CC2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.08934, 1.83371, 1.49378
Dipole moment mu (Debye): 2.7888
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 903.6409
Zero-point vibrational energy (Hartree): 0.138709
Internal energy at 0 K (Hartree): -384.714109
Internal energy at 298.15 K (Hartree): -384.707688
Enthalpy at 298.15 K (Hartree): -384.706743
Free energy at 298.15 K (Hartree): -384.744805
Heat capacity at 298.15 K (cal/mol K): 26.798
Atomization energy at 0 K (kcal/mol): -1802.9400335301
Atomization energy at 298.15 K (kcal/mol): -1814.0212149611
Atomization enthalpy at 298.15 K (kcal/mol): -1823.50350346
Atomization free energy at 298.15 K (kcal/mol): -1686.318113389