Molecule SMILES: CC1CC2(CC12)C1CO1
Rotational constants A, B, C (GHz): 4.65609, 0.98029, 0.9258
Dipole moment mu (Debye): 1.5997
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1346.8283
Zero-point vibrational energy (Hartree): 0.182394
Internal energy at 0 K (Hartree): -387.042175
Internal energy at 298.15 K (Hartree): -387.033555
Enthalpy at 298.15 K (Hartree): -387.032611
Free energy at 298.15 K (Hartree): -387.075493
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -2008.1191612961
Atomization energy at 298.15 K (kcal/mol): -2021.3746614121
Atomization enthalpy at 298.15 K (kcal/mol): -2033.22956144
Atomization free energy at 298.15 K (kcal/mol): -1866.4006462091