Molecule SMILES: OC1C2CC3(CCO3)C12
Rotational constants A, B, C (GHz): 3.19703, 1.46856, 1.2463
Dipole moment mu (Debye): 3.1677
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1055.6902
Zero-point vibrational energy (Hartree): 0.159816
Internal energy at 0 K (Hartree): -422.974762
Internal energy at 298.15 K (Hartree): -422.966903
Enthalpy at 298.15 K (Hartree): -422.965959
Free energy at 298.15 K (Hartree): -423.00729
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1829.4836642301
Atomization energy at 298.15 K (kcal/mol): -1841.438965698
Atomization enthalpy at 298.15 K (kcal/mol): -1852.107873716
Atomization free energy at 298.15 K (kcal/mol): -1700.3843551331