Molecule SMILES: N=C1NC(=NC=N1)C#N
Rotational constants A, B, C (GHz): 3.72974, 1.30028, 0.96415
Dipole moment mu (Debye): 1.0298
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.1089
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1098.3578
Zero-point vibrational energy (Hartree): 0.080633
Internal energy at 0 K (Hartree): -427.891095
Internal energy at 298.15 K (Hartree): -427.884098
Enthalpy at 298.15 K (Hartree): -427.883153
Free energy at 298.15 K (Hartree): -427.922989
Heat capacity at 298.15 K (cal/mol K): 25.413
Atomization energy at 0 K (kcal/mol): -1307.655337447
Atomization energy at 298.15 K (kcal/mol): -1313.929799938
Atomization enthalpy at 298.15 K (kcal/mol): -1320.447108412
Atomization free energy at 298.15 K (kcal/mol): -1223.928066595