Molecule SMILES: CC(CO)CC(O)CO
Rotational constants A, B, C (GHz): 3.97542, 0.62137, 0.61362
Dipole moment mu (Debye): 3.2245
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1896.1222
Zero-point vibrational energy (Hartree): 0.203193
Internal energy at 0 K (Hartree): -462.554048
Internal energy at 298.15 K (Hartree): -462.54268
Enthalpy at 298.15 K (Hartree): -462.541736
Free energy at 298.15 K (Hartree): -462.591311
Heat capacity at 298.15 K (cal/mol K): 40.856
Atomization energy at 0 K (kcal/mol): -2055.6297502131
Atomization energy at 298.15 K (kcal/mol): -2068.9367060671
Atomization enthalpy at 298.15 K (kcal/mol): -2081.9775981051
Atomization free energy at 298.15 K (kcal/mol): -1902.5037490151