Molecule SMILES: OCCC(O)C(O)C=O
Rotational constants A, B, C (GHz): 3.6349, 0.829, 0.71503
Dipole moment mu (Debye): 3.8436
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1544.1813
Zero-point vibrational energy (Hartree): 0.156603
Internal energy at 0 K (Hartree): -497.300669
Internal energy at 298.15 K (Hartree): -497.290613
Enthalpy at 298.15 K (Hartree): -497.289669
Free energy at 298.15 K (Hartree): -497.336228
Heat capacity at 298.15 K (cal/mol K): 36.275
Atomization energy at 0 K (kcal/mol): -1760.6415343671
Atomization energy at 298.15 K (kcal/mol): -1771.216943544
Atomization enthalpy at 298.15 K (kcal/mol): -1781.885851562
Atomization free energy at 298.15 K (kcal/mol): -1632.932157705