Molecule SMILES: CC1CC(O)C2(CC2)C1
Rotational constants A, B, C (GHz): 2.59504, 1.29624, 0.97872
Dipole moment mu (Debye): 1.5153
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1303.372
Zero-point vibrational energy (Hartree): 0.206156
Internal energy at 0 K (Hartree): -388.295207
Internal energy at 298.15 K (Hartree): -388.285903
Enthalpy at 298.15 K (Hartree): -388.284958
Free energy at 298.15 K (Hartree): -388.329528
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -2166.5563986701
Atomization energy at 298.15 K (kcal/mol): -2181.1597881181
Atomization enthalpy at 298.15 K (kcal/mol): -2194.200052647
Atomization free energy at 298.15 K (kcal/mol): -2012.096313338