Molecule SMILES: COC1CC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.53302, 1.20566, 1.07189
Dipole moment mu (Debye): 2.4282
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1295.0224
Zero-point vibrational energy (Hartree): 0.203379
Internal energy at 0 K (Hartree): -425.413471
Internal energy at 298.15 K (Hartree): -425.403076
Enthalpy at 298.15 K (Hartree): -425.402132
Free energy at 298.15 K (Hartree): -425.448241
Heat capacity at 298.15 K (cal/mol K): 39.105
Atomization energy at 0 K (kcal/mol): -2104.0922702831
Atomization energy at 298.15 K (kcal/mol): -2118.010419903
Atomization enthalpy at 298.15 K (kcal/mol): -2131.051311941
Atomization free energy at 298.15 K (kcal/mol): -1949.65791282