Molecule SMILES: COC1(C)C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.09339, 1.41199, 1.18017
Dipole moment mu (Debye): 1.6044
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1235.1436
Zero-point vibrational energy (Hartree): 0.201838
Internal energy at 0 K (Hartree): -425.402815
Internal energy at 298.15 K (Hartree): -425.391638
Enthalpy at 298.15 K (Hartree): -425.390694
Free energy at 298.15 K (Hartree): -425.438109
Heat capacity at 298.15 K (cal/mol K): 41.287
Atomization energy at 0 K (kcal/mol): -2097.405534379
Atomization energy at 298.15 K (kcal/mol): -2110.832971961
Atomization enthalpy at 298.15 K (kcal/mol): -2123.873863999
Atomization free energy at 298.15 K (kcal/mol): -1943.299991632