Molecule SMILES: OC1CC2C3C=CC1C23
Rotational constants A, B, C (GHz): 2.96019, 1.79165, 1.47133
Dipole moment mu (Debye): 1.5264
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 943.8037
Zero-point vibrational energy (Hartree): 0.162325
Internal energy at 0 K (Hartree): -385.889495
Internal energy at 298.15 K (Hartree): -385.882574
Enthalpy at 298.15 K (Hartree): -385.88163
Free energy at 298.15 K (Hartree): -385.920387
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1912.6537070901
Atomization energy at 298.15 K (kcal/mol): -1925.198239509
Atomization enthalpy at 298.15 K (kcal/mol): -1935.867147527
Atomization free energy at 298.15 K (kcal/mol): -1782.7838169411