This work is devoted to the molecular dynamic calculations of the properties of technical gases, whose study is a traditional problem of physics of matter. At present, there is increased interest in this problem due to the development of nanotechnologies and their introduction in various industries. The gases’ properties required for simulation are expressed as a set of macroparameters, including kinetic coefficients; parameters of the equation of state; and values of kinetic, potential, total, and internal energies. The study was performed for technical gases such as argon, hydrogen, nitrogen, and methane at a pressure of 1 atm and in the temperature range from 100 to 400 K. The obtained calculated data on the macroparameters of gases is in good agreement with the known theoretical estimates and experimental data.