Molecule SMILES: COC1CC(C)(O)CO1
Rotational constants A, B, C (GHz): 3.48604, 1.03138, 0.9816
Dipole moment mu (Debye): 1.4351
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1322.6183
Zero-point vibrational energy (Hartree): 0.181159
Internal energy at 0 K (Hartree): -461.367038
Internal energy at 298.15 K (Hartree): -461.357387
Enthalpy at 298.15 K (Hartree): -461.356443
Free energy at 298.15 K (Hartree): -461.40161
Heat capacity at 298.15 K (cal/mol K): 36.054
Atomization energy at 0 K (kcal/mol): -1938.6219120371
Atomization energy at 298.15 K (kcal/mol): -1951.2291953561
Atomization enthalpy at 298.15 K (kcal/mol): -1963.0840953841
Atomization free energy at 298.15 K (kcal/mol): -1797.1782458921