Molecule SMILES: CC(=O)C(CO)(CO)O
Rotational constants A, B, C (GHz): 2.05171, 1.46757, 1.0941
Dipole moment mu (Debye): 0.7443
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1174.5085
Zero-point vibrational energy (Hartree): 0.156473
Internal energy at 0 K (Hartree): -497.309685
Internal energy at 298.15 K (Hartree): -497.29952
Enthalpy at 298.15 K (Hartree): -497.298576
Free energy at 298.15 K (Hartree): -497.344693
Heat capacity at 298.15 K (cal/mol K): 37.314
Atomization energy at 0 K (kcal/mol): -1766.2991555111
Atomization energy at 298.15 K (kcal/mol): -1776.806166207
Atomization enthalpy at 298.15 K (kcal/mol): -1787.475074225
Atomization free energy at 298.15 K (kcal/mol): -1638.2440213901