Molecule SMILES: C1C2OCC3(CCO3)C12
Rotational constants A, B, C (GHz): 3.44256, 1.3923, 1.25312
Dipole moment mu (Debye): 1.7866
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1061.2379
Zero-point vibrational energy (Hartree): 0.160621
Internal energy at 0 K (Hartree): -422.99094
Internal energy at 298.15 K (Hartree): -422.98343
Enthalpy at 298.15 K (Hartree): -422.982485
Free energy at 298.15 K (Hartree): -423.023242
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1839.6355048321
Atomization energy at 298.15 K (kcal/mol): -1851.809806941
Atomization enthalpy at 298.15 K (kcal/mol): -1862.47808745
Atomization free energy at 298.15 K (kcal/mol): -1710.3943787011