Molecule SMILES: COC12CC1C(C)(C)C2
Rotational constants A, B, C (GHz): 3.28782, 1.09836, 1.00896
Dipole moment mu (Debye): 0.8748
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1331.6201
Zero-point vibrational energy (Hartree): 0.203576
Internal energy at 0 K (Hartree): -388.259129
Internal energy at 298.15 K (Hartree): -388.249287
Enthalpy at 298.15 K (Hartree): -388.248342
Free energy at 298.15 K (Hartree): -388.293281
Heat capacity at 298.15 K (cal/mol K): 37.845
Atomization energy at 0 K (kcal/mol): -2143.917128968
Atomization energy at 298.15 K (kcal/mol): -2158.1829185741
Atomization enthalpy at 298.15 K (kcal/mol): -2171.223183103
Atomization free energy at 298.15 K (kcal/mol): -1989.3509946151