Molecule SMILES: CC(C=O)C(CO)CO
Rotational constants A, B, C (GHz): 2.28952, 1.04822, 0.76223
Dipole moment mu (Debye): 0.8967
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1485.4137
Zero-point vibrational energy (Hartree): 0.179627
Internal energy at 0 K (Hartree): -461.361109
Internal energy at 298.15 K (Hartree): -461.350195
Enthalpy at 298.15 K (Hartree): -461.349251
Free energy at 298.15 K (Hartree): -461.398218
Heat capacity at 298.15 K (cal/mol K): 38.385
Atomization energy at 0 K (kcal/mol): -1934.9014111761
Atomization energy at 298.15 K (kcal/mol): -1946.7161506281
Atomization enthalpy at 298.15 K (kcal/mol): -1958.571050656
Atomization free energy at 298.15 K (kcal/mol): -1795.049735364