Molecule SMILES: OCCOC12CC1OC2
Rotational constants A, B, C (GHz): 4.18374, 0.8487, 0.78157
Dipole moment mu (Debye): 1.7813
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1478.2512
Zero-point vibrational energy (Hartree): 0.15778
Internal energy at 0 K (Hartree): -460.092154
Internal energy at 298.15 K (Hartree): -460.083224
Enthalpy at 298.15 K (Hartree): -460.082279
Free energy at 298.15 K (Hartree): -460.12694
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1766.4723479951
Atomization energy at 298.15 K (kcal/mol): -1777.754959815
Atomization enthalpy at 298.15 K (kcal/mol): -1788.4232403241
Atomization free energy at 298.15 K (kcal/mol): -1638.533930548