Molecule SMILES: OCC(O)CC(O)C=O
Rotational constants A, B, C (GHz): 4.56623, 0.70921, 0.64598
Dipole moment mu (Debye): 2.8486
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1675.3593
Zero-point vibrational energy (Hartree): 0.156735
Internal energy at 0 K (Hartree): -497.301444
Internal energy at 298.15 K (Hartree): -497.291497
Enthalpy at 298.15 K (Hartree): -497.290553
Free energy at 298.15 K (Hartree): -497.33686
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -1761.1278538421
Atomization energy at 298.15 K (kcal/mol): -1771.7716615
Atomization enthalpy at 298.15 K (kcal/mol): -1782.440569518
Atomization free energy at 298.15 K (kcal/mol): -1633.3287433931