Molecule SMILES: OC1C(O)C11OCC1O
Rotational constants A, B, C (GHz): 2.71979, 1.25165, 1.19958
Dipole moment mu (Debye): 2.2737
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1110.5588
Zero-point vibrational energy (Hartree): 0.134246
Internal energy at 0 K (Hartree): -496.034537
Internal energy at 298.15 K (Hartree): -496.025812
Enthalpy at 298.15 K (Hartree): -496.024868
Free energy at 298.15 K (Hartree): -496.067955
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1593.9839290931
Atomization energy at 298.15 K (kcal/mol): -1603.617447261
Atomization enthalpy at 298.15 K (kcal/mol): -1613.100363269
Atomization free energy at 298.15 K (kcal/mol): -1478.3020174341