Molecule SMILES: COC1C(O)C2OCC12
Rotational constants A, B, C (GHz): 2.66372, 1.52663, 1.25536
Dipole moment mu (Debye): 2.1079
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1069.4931
Zero-point vibrational energy (Hartree): 0.159479
Internal energy at 0 K (Hartree): -460.108524
Internal energy at 298.15 K (Hartree): -460.100203
Enthalpy at 298.15 K (Hartree): -460.099259
Free energy at 298.15 K (Hartree): -460.141515
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1776.7446703251
Atomization energy at 298.15 K (kcal/mol): -1788.409435126
Atomization enthalpy at 298.15 K (kcal/mol): -1799.078343144
Atomization free energy at 298.15 K (kcal/mol): -1647.6798742231