Molecule SMILES: OC1C(O)C1OCC=O
Rotational constants A, B, C (GHz): 3.38501, 0.86171, 0.82549
Dipole moment mu (Debye): 2.6464
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1414.2812
Zero-point vibrational energy (Hartree): 0.132457
Internal energy at 0 K (Hartree): -496.056172
Internal energy at 298.15 K (Hartree): -496.046677
Enthalpy at 298.15 K (Hartree): -496.045733
Free energy at 298.15 K (Hartree): -496.091807
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -1607.5600863081
Atomization energy at 298.15 K (kcal/mol): -1616.710422546
Atomization enthalpy at 298.15 K (kcal/mol): -1626.193338554
Atomization free energy at 298.15 K (kcal/mol): -1493.2693621021