Molecule SMILES: CC(CO)C(CO)CO
Rotational constants A, B, C (GHz): 2.49096, 0.89958, 0.70605
Dipole moment mu (Debye): 3.2925
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1622.0509
Zero-point vibrational energy (Hartree): 0.203955
Internal energy at 0 K (Hartree): -462.544585
Internal energy at 298.15 K (Hartree): -462.533432
Enthalpy at 298.15 K (Hartree): -462.532488
Free energy at 298.15 K (Hartree): -462.581111
Heat capacity at 298.15 K (cal/mol K): 40.617
Atomization energy at 0 K (kcal/mol): -2049.6916325461
Atomization energy at 298.15 K (kcal/mol): -2063.133502835
Atomization enthalpy at 298.15 K (kcal/mol): -2076.174394873
Atomization free energy at 298.15 K (kcal/mol): -1896.103157215