Microwave, infrared, and Raman spectra, r0 structural parameters, conformational stability and ab initio calculations of cyclohexylisocyanate

► Forty-four transitions for the more stable Eqt-trans conformer were assigned. ► Rotational constants are determined: A = 3546.9 (3), B = 936.12 (1) and C = 839.06 (1) MHz. ► A complete r0 structural parameter has been reported. ► ΔH of 397 ± 40 cm−1 has been determined between the Eqt-trans and Axial-trans form.