Molecule SMILES: COC1(CO)C(C)C1O
Rotational constants A, B, C (GHz): 2.12538, 1.28158, 1.15942
Dipole moment mu (Debye): 2.097
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1230.8582
Zero-point vibrational energy (Hartree): 0.17915
Internal energy at 0 K (Hartree): -461.31991
Internal energy at 298.15 K (Hartree): -461.308982
Enthalpy at 298.15 K (Hartree): -461.308038
Free energy at 298.15 K (Hartree): -461.356155
Heat capacity at 298.15 K (cal/mol K): 38.917
Atomization energy at 0 K (kcal/mol): -1909.0486678851
Atomization energy at 298.15 K (kcal/mol): -1920.8546222111
Atomization enthalpy at 298.15 K (kcal/mol): -1932.7095222391
Atomization free energy at 298.15 K (kcal/mol): -1768.654824297