Molecule SMILES: OCCC(=O)C(O)CO
Rotational constants A, B, C (GHz): 3.24943, 0.74359, 0.63306
Dipole moment mu (Debye): 2.6309
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1720.855
Zero-point vibrational energy (Hartree): 0.156244
Internal energy at 0 K (Hartree): -497.303155
Internal energy at 298.15 K (Hartree): -497.292575
Enthalpy at 298.15 K (Hartree): -497.29163
Free energy at 298.15 K (Hartree): -497.340533
Heat capacity at 298.15 K (cal/mol K): 36.757
Atomization energy at 0 K (kcal/mol): -1762.2015217411
Atomization energy at 298.15 K (kcal/mol): -1772.448116202
Atomization enthalpy at 298.15 K (kcal/mol): -1783.1163967111
Atomization free energy at 298.15 K (kcal/mol): -1635.63358395