Molecule SMILES: OCCC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.11185, 0.80772, 0.69713
Dipole moment mu (Debye): 4.0496
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1578.1856
Zero-point vibrational energy (Hartree): 0.131464
Internal energy at 0 K (Hartree): -496.107792
Internal energy at 298.15 K (Hartree): -496.097528
Enthalpy at 298.15 K (Hartree): -496.096583
Free energy at 298.15 K (Hartree): -496.144842
Heat capacity at 298.15 K (cal/mol K): 34.831
Atomization energy at 0 K (kcal/mol): -1639.9521008881
Atomization energy at 298.15 K (kcal/mol): -1648.619882705
Atomization enthalpy at 298.15 K (kcal/mol): -1658.102171204
Atomization free energy at 298.15 K (kcal/mol): -1526.549301917