Molecule SMILES: CC(O)C(=O)C(O)CO
Rotational constants A, B, C (GHz): 2.72033, 1.00932, 0.81017
Dipole moment mu (Debye): 0.5461
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1415.6482
Zero-point vibrational energy (Hartree): 0.156397
Internal energy at 0 K (Hartree): -497.307215
Internal energy at 298.15 K (Hartree): -497.297018
Enthalpy at 298.15 K (Hartree): -497.296074
Free energy at 298.15 K (Hartree): -497.342747
Heat capacity at 298.15 K (cal/mol K): 36.962
Atomization energy at 0 K (kcal/mol): -1764.7492082811
Atomization energy at 298.15 K (kcal/mol): -1775.236138689
Atomization enthalpy at 298.15 K (kcal/mol): -1785.905046707
Atomization free energy at 298.15 K (kcal/mol): -1637.022888876