Molecule SMILES: OCC12OCC1(O)C2O
Rotational constants A, B, C (GHz): 2.27788, 1.54388, 1.16587
Dipole moment mu (Debye): 3.7143
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1085.4832
Zero-point vibrational energy (Hartree): 0.13353
Internal energy at 0 K (Hartree): -496.026298
Internal energy at 298.15 K (Hartree): -496.017172
Enthalpy at 298.15 K (Hartree): -496.016228
Free energy at 298.15 K (Hartree): -496.06043
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1588.8138824421
Atomization energy at 298.15 K (kcal/mol): -1598.1957695011
Atomization enthalpy at 298.15 K (kcal/mol): -1607.678685509
Atomization free energy at 298.15 K (kcal/mol): -1473.5800122091