Molecule SMILES: CC(=O)OC1C(O)C1O
Rotational constants A, B, C (GHz): 2.89176, 1.13977, 1.05204
Dipole moment mu (Debye): 2.6057
Isotropic polarizability alpha (Bohr^3): 65.0
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1208.1457
Zero-point vibrational energy (Hartree): 0.132915
Internal energy at 0 K (Hartree): -496.099812
Internal energy at 298.15 K (Hartree): -496.090239
Enthalpy at 298.15 K (Hartree): -496.089295
Free energy at 298.15 K (Hartree): -496.135196
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -1634.9445790681
Atomization energy at 298.15 K (kcal/mol): -1644.045969604
Atomization enthalpy at 298.15 K (kcal/mol): -1653.528885612
Atomization free energy at 298.15 K (kcal/mol): -1520.4963501031