Molecule SMILES: CC(=O)C(O)CO
Rotational constants A, B, C (GHz): 4.42613, 1.83126, 1.41125
Dipole moment mu (Debye): 2.2935
Isotropic polarizability alpha (Bohr^3): 54.01
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 844.6821
Zero-point vibrational energy (Hartree): 0.122808
Internal energy at 0 K (Hartree): -382.805933
Internal energy at 298.15 K (Hartree): -382.797832
Enthalpy at 298.15 K (Hartree): -382.796887
Free energy at 298.15 K (Hartree): -382.838635
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1394.904816316
Atomization energy at 298.15 K (kcal/mol): -1403.152167103
Atomization enthalpy at 298.15 K (kcal/mol): -1411.44971861
Atomization free energy at 298.15 K (kcal/mol): -1297.283868695