Molecule SMILES: COC12CC1(C)CC2C
Rotational constants A, B, C (GHz): 1.89578, 1.6824, 1.1386
Dipole moment mu (Debye): 1.0282
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1228.3036
Zero-point vibrational energy (Hartree): 0.203726
Internal energy at 0 K (Hartree): -388.259536
Internal energy at 298.15 K (Hartree): -388.249469
Enthalpy at 298.15 K (Hartree): -388.248525
Free energy at 298.15 K (Hartree): -388.29441
Heat capacity at 298.15 K (cal/mol K): 37.754
Atomization energy at 0 K (kcal/mol): -2144.1725251311
Atomization energy at 298.15 K (kcal/mol): -2158.2971252121
Atomization enthalpy at 298.15 K (kcal/mol): -2171.33801725
Atomization free energy at 298.15 K (kcal/mol): -1990.059452276