Molecule SMILES: C(CO)C(CCO)CO
Rotational constants A, B, C (GHz): 1.60235, 0.85925, 0.59156
Dipole moment mu (Debye): 2.1036
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1882.9522
Zero-point vibrational energy (Hartree): 0.203038
Internal energy at 0 K (Hartree): -462.541495
Internal energy at 298.15 K (Hartree): -462.529634
Enthalpy at 298.15 K (Hartree): -462.52869
Free energy at 298.15 K (Hartree): -462.58
Heat capacity at 298.15 K (cal/mol K): 40.916
Atomization energy at 0 K (kcal/mol): -2047.7526297361
Atomization energy at 298.15 K (kcal/mol): -2060.750223653
Atomization enthalpy at 298.15 K (kcal/mol): -2073.791115691
Atomization free energy at 298.15 K (kcal/mol): -1895.405994716