Molecule SMILES: OC1C2CC(O)C(O)C12
Rotational constants A, B, C (GHz): 2.11468, 1.8277, 1.61789
Dipole moment mu (Debye): 2.0913
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 960.7441
Zero-point vibrational energy (Hartree): 0.161838
Internal energy at 0 K (Hartree): -460.154531
Internal energy at 298.15 K (Hartree): -460.146929
Enthalpy at 298.15 K (Hartree): -460.145985
Free energy at 298.15 K (Hartree): -460.186186
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1805.6144768881
Atomization energy at 298.15 K (kcal/mol): -1817.73042066
Atomization enthalpy at 298.15 K (kcal/mol): -1828.399328678
Atomization free energy at 298.15 K (kcal/mol): -1675.7113287621