Molecule SMILES: CC(O)C1OC2CC2O1
Rotational constants A, B, C (GHz): 3.65473, 1.15924, 0.97828
Dipole moment mu (Debye): 2.094
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1237.4732
Zero-point vibrational energy (Hartree): 0.157644
Internal energy at 0 K (Hartree): -460.135483
Internal energy at 298.15 K (Hartree): -460.126706
Enthalpy at 298.15 K (Hartree): -460.125762
Free energy at 298.15 K (Hartree): -460.169204
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -1793.6616854561
Atomization energy at 298.15 K (kcal/mol): -1805.040306153
Atomization enthalpy at 298.15 K (kcal/mol): -1815.709214171
Atomization free energy at 298.15 K (kcal/mol): -1665.054970924