Molecule SMILES: COC1C(C)(O)C1(C)O
Rotational constants A, B, C (GHz): 2.03252, 1.37364, 1.16252
Dipole moment mu (Debye): 2.5346
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1224.4197
Zero-point vibrational energy (Hartree): 0.17781
Internal energy at 0 K (Hartree): -461.332065
Internal energy at 298.15 K (Hartree): -461.321092
Enthalpy at 298.15 K (Hartree): -461.320147
Free energy at 298.15 K (Hartree): -461.367367
Heat capacity at 298.15 K (cal/mol K): 40.15
Atomization energy at 0 K (kcal/mol): -1916.6760397801
Atomization energy at 298.15 K (kcal/mol): -1928.4537562011
Atomization enthalpy at 298.15 K (kcal/mol): -1940.3080287201
Atomization free energy at 298.15 K (kcal/mol): -1775.690455205