Molecule SMILES: CCC(O)C(CO)CO
Rotational constants A, B, C (GHz): 2.20819, 0.9763, 0.80694
Dipole moment mu (Debye): 2.0946
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1545.097
Zero-point vibrational energy (Hartree): 0.203896
Internal energy at 0 K (Hartree): -462.551843
Internal energy at 298.15 K (Hartree): -462.540635
Enthalpy at 298.15 K (Hartree): -462.539691
Free energy at 298.15 K (Hartree): -462.588456
Heat capacity at 298.15 K (cal/mol K): 40.627
Atomization energy at 0 K (kcal/mol): -2054.2460928681
Atomization energy at 298.15 K (kcal/mol): -2067.653450162
Atomization enthalpy at 298.15 K (kcal/mol): -2080.6943422
Atomization free energy at 298.15 K (kcal/mol): -1900.71221082