Molecule SMILES: CC(O)C(C)(O)CO
Rotational constants A, B, C (GHz): 3.00682, 1.50926, 1.2802
Dipole moment mu (Debye): 2.0802
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1041.9134
Zero-point vibrational energy (Hartree): 0.174365
Internal energy at 0 K (Hartree): -423.275933
Internal energy at 298.15 K (Hartree): -423.26616
Enthalpy at 298.15 K (Hartree): -423.265216
Free energy at 298.15 K (Hartree): -423.309551
Heat capacity at 298.15 K (cal/mol K): 36.952
Atomization energy at 0 K (kcal/mol): -1785.3007555401
Atomization energy at 298.15 K (kcal/mol): -1796.942302508
Atomization enthalpy at 298.15 K (kcal/mol): -1808.20483404
Atomization free energy at 298.15 K (kcal/mol): -1652.385564214