Molecule SMILES: OC1C2OCC1(O)C2O
Rotational constants A, B, C (GHz): 2.21168, 1.67656, 1.54587
Dipole moment mu (Debye): 2.6938
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 961.4667
Zero-point vibrational energy (Hartree): 0.135861
Internal energy at 0 K (Hartree): -496.05928
Internal energy at 298.15 K (Hartree): -496.051255
Enthalpy at 298.15 K (Hartree): -496.05031
Free energy at 298.15 K (Hartree): -496.091187
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1609.5103842801
Atomization energy at 298.15 K (kcal/mol): -1619.5831587481
Atomization enthalpy at 298.15 K (kcal/mol): -1629.065447247
Atomization free energy at 298.15 K (kcal/mol): -1492.8803065221