Room temperature isosteric heat of dihydrogen adsorption on Cu(I) cations in zeolite ZSM-5

How do microscopic data such as INS rotational tunnelling spectra and electronic DFT calculations of dihydrogen interacting with the Cu(I)-ions in zeolite ZSM-5 translate into macroscopic quantities such as room temperature adsorption isotherms and related isosteric heats of adsorption?