Molecule SMILES: CC(O)C(CO)CO
Rotational constants A, B, C (GHz): 2.42313, 1.56173, 1.15206
Dipole moment mu (Debye): 3.3471
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1104.7084
Zero-point vibrational energy (Hartree): 0.175298
Internal energy at 0 K (Hartree): -423.264064
Internal energy at 298.15 K (Hartree): -423.254168
Enthalpy at 298.15 K (Hartree): -423.253224
Free energy at 298.15 K (Hartree): -423.298709
Heat capacity at 298.15 K (cal/mol K): 35.924
Atomization energy at 0 K (kcal/mol): -1777.8528512191
Atomization energy at 298.15 K (kcal/mol): -1789.4172145801
Atomization enthalpy at 298.15 K (kcal/mol): -1800.679746112
Atomization free energy at 298.15 K (kcal/mol): -1645.582111636