Theoretical study of isocyanoacetylene and the isocyanoethynyl radical

Quantum mechanical calculations, using the matrix Hartree-Fock model, have been performed to obtain estimates of the rotation constants of the isocyanoacetylene molecule and the isocyanoethynyl radical which may be detectable in space. A rotation constant of 5076 MHz is calculated for HC2NC, while for the radical C2NC the value 5458 MHz is obtained.