Molecule SMILES: CC(O)C(C)C(O)CO
Rotational constants A, B, C (GHz): 2.77498, 0.95724, 0.74636
Dipole moment mu (Debye): 1.5212
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1553.3853
Zero-point vibrational energy (Hartree): 0.203813
Internal energy at 0 K (Hartree): -462.559833
Internal energy at 298.15 K (Hartree): -462.54898
Enthalpy at 298.15 K (Hartree): -462.548035
Free energy at 298.15 K (Hartree): -462.595601
Heat capacity at 298.15 K (cal/mol K): 40.643
Atomization energy at 0 K (kcal/mol): -2059.2598897781
Atomization energy at 298.15 K (kcal/mol): -2072.8900127671
Atomization enthalpy at 298.15 K (kcal/mol): -2085.930277296
Atomization free energy at 298.15 K (kcal/mol): -1905.1957626251