Molecule SMILES: OCC1OCOC1C=O
Rotational constants A, B, C (GHz): 1.92057, 1.63386, 0.94895
Dipole moment mu (Debye): 2.648
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1193.654
Zero-point vibrational energy (Hartree): 0.134638
Internal energy at 0 K (Hartree): -496.092237
Internal energy at 298.15 K (Hartree): -496.083328
Enthalpy at 298.15 K (Hartree): -496.082384
Free energy at 298.15 K (Hartree): -496.127117
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1630.1911983931
Atomization energy at 298.15 K (kcal/mol): -1639.709254905
Atomization enthalpy at 298.15 K (kcal/mol): -1649.192170913
Atomization free energy at 298.15 K (kcal/mol): -1515.4267048921