Molecule SMILES: CC(O)COC(=O)CO
Rotational constants A, B, C (GHz): 4.21758, 0.79587, 0.74764
Dipole moment mu (Debye): 3.1512
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1565.0786
Zero-point vibrational energy (Hartree): 0.156445
Internal energy at 0 K (Hartree): -497.33005
Internal energy at 298.15 K (Hartree): -497.3197
Enthalpy at 298.15 K (Hartree): -497.318756
Free energy at 298.15 K (Hartree): -497.366134
Heat capacity at 298.15 K (cal/mol K): 36.494
Atomization energy at 0 K (kcal/mol): -1779.0783762961
Atomization energy at 298.15 K (kcal/mol): -1789.469297827
Atomization enthalpy at 298.15 K (kcal/mol): -1800.138205845
Atomization free energy at 298.15 K (kcal/mol): -1651.698441859