Molecule SMILES: COC1CC(C)CC1O
Rotational constants A, B, C (GHz): 2.90505, 1.09532, 0.87186
Dipole moment mu (Debye): 1.4554
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1419.096
Zero-point vibrational energy (Hartree): 0.205733
Internal energy at 0 K (Hartree): -425.434214
Internal energy at 298.15 K (Hartree): -425.424399
Enthalpy at 298.15 K (Hartree): -425.423455
Free energy at 298.15 K (Hartree): -425.4694
Heat capacity at 298.15 K (cal/mol K): 37.03
Atomization energy at 0 K (kcal/mol): -2117.1086894701
Atomization energy at 298.15 K (kcal/mol): -2131.3907943101
Atomization enthalpy at 298.15 K (kcal/mol): -2144.431686348
Atomization free energy at 298.15 K (kcal/mol): -1962.935375751