Molecule SMILES: O=C1OCC1C1CO1
Rotational constants A, B, C (GHz): 4.22185, 1.48379, 1.16165
Dipole moment mu (Debye): 2.1954
Isotropic polarizability alpha (Bohr^3): 57.59
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 969.4687
Zero-point vibrational energy (Hartree): 0.107083
Internal energy at 0 K (Hartree): -419.671015
Internal energy at 298.15 K (Hartree): -419.663957
Enthalpy at 298.15 K (Hartree): -419.663013
Free energy at 298.15 K (Hartree): -419.70326
Heat capacity at 298.15 K (cal/mol K): 24.874
Atomization energy at 0 K (kcal/mol): -1406.7371260201
Atomization energy at 298.15 K (kcal/mol): -1414.751043459
Atomization enthalpy at 298.15 K (kcal/mol): -1422.455598961
Atomization free energy at 298.15 K (kcal/mol): -1313.073250153