Molecule SMILES: OCC1OCOC1=O
Rotational constants A, B, C (GHz): 3.42944, 1.76292, 1.22184
Dipole moment mu (Debye): 3.0909
Isotropic polarizability alpha (Bohr^3): 53.66
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 924.5661
Zero-point vibrational energy (Hartree): 0.10736
Internal energy at 0 K (Hartree): -456.840482
Internal energy at 298.15 K (Hartree): -456.833094
Enthalpy at 298.15 K (Hartree): -456.83215
Free energy at 298.15 K (Hartree): -456.872811
Heat capacity at 298.15 K (cal/mol K): 25.905
Atomization energy at 0 K (kcal/mol): -1376.4033409601
Atomization energy at 298.15 K (kcal/mol): -1384.20955292
Atomization enthalpy at 298.15 K (kcal/mol): -1391.9141084221
Atomization free energy at 298.15 K (kcal/mol): -1282.536152177