Molecule SMILES: C(COC(C=O)C=O)O
Rotational constants A, B, C (GHz): 3.03014, 0.99558, 0.78486
Dipole moment mu (Debye): 2.5806
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1400.6902
Zero-point vibrational energy (Hartree): 0.131791
Internal energy at 0 K (Hartree): -496.091606
Internal energy at 298.15 K (Hartree): -496.081827
Enthalpy at 298.15 K (Hartree): -496.080883
Free energy at 298.15 K (Hartree): -496.128052
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1629.7952402141
Atomization energy at 298.15 K (kcal/mol): -1638.767363896
Atomization enthalpy at 298.15 K (kcal/mol): -1648.250279904
Atomization free energy at 298.15 K (kcal/mol): -1516.0134258071