Molecule SMILES: OC1C2C(O)C1(O)C2O
Rotational constants A, B, C (GHz): 2.37675, 1.4468, 1.39404
Dipole moment mu (Debye): 4.189
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1025.0249
Zero-point vibrational energy (Hartree): 0.134662
Internal energy at 0 K (Hartree): -496.032525
Internal energy at 298.15 K (Hartree): -496.023966
Enthalpy at 298.15 K (Hartree): -496.023022
Free energy at 298.15 K (Hartree): -496.064886
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -1592.7213809851
Atomization energy at 298.15 K (kcal/mol): -1602.459065647
Atomization enthalpy at 298.15 K (kcal/mol): -1611.9419816551
Atomization free energy at 298.15 K (kcal/mol): -1476.376192313