Molecule SMILES: O=CC1CC2CC=CC12
Rotational constants A, B, C (GHz): 2.93068, 1.39, 1.23499
Dipole moment mu (Debye): 2.6356
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1085.5547
Zero-point vibrational energy (Hartree): 0.160318
Internal energy at 0 K (Hartree): -385.901691
Internal energy at 298.15 K (Hartree): -385.893902
Enthalpy at 298.15 K (Hartree): -385.892957
Free energy at 298.15 K (Hartree): -385.934641
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1920.3068068541
Atomization energy at 298.15 K (kcal/mol): -1932.3066614611
Atomization enthalpy at 298.15 K (kcal/mol): -1942.97494197
Atomization free energy at 298.15 K (kcal/mol): -1791.728330227