Molecule SMILES: COC1CC(C)C1(C)O
Rotational constants A, B, C (GHz): 2.41773, 1.18528, 1.00357
Dipole moment mu (Debye): 1.0669
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1342.5892
Zero-point vibrational energy (Hartree): 0.202844
Internal energy at 0 K (Hartree): -425.415183
Internal energy at 298.15 K (Hartree): -425.404567
Enthalpy at 298.15 K (Hartree): -425.403623
Free energy at 298.15 K (Hartree): -425.450247
Heat capacity at 298.15 K (cal/mol K): 39.612
Atomization energy at 0 K (kcal/mol): -2105.1665656911
Atomization energy at 298.15 K (kcal/mol): -2118.946035822
Atomization enthalpy at 298.15 K (kcal/mol): -2131.98692786
Atomization free energy at 298.15 K (kcal/mol): -1950.9166958741