Molecule SMILES: N=C1C=CNC(=N1)C#N
Rotational constants A, B, C (GHz): 3.54166, 1.29341, 0.94742
Dipole moment mu (Debye): 5.0495
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1130.9305
Zero-point vibrational energy (Hartree): 0.092035
Internal energy at 0 K (Hartree): -411.830132
Internal energy at 298.15 K (Hartree): -411.822854
Enthalpy at 298.15 K (Hartree): -411.82191
Free energy at 298.15 K (Hartree): -411.862164
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1418.004677624
Atomization energy at 298.15 K (kcal/mol): -1424.991990339
Atomization enthalpy at 298.15 K (kcal/mol): -1432.102922327
Atomization free energy at 298.15 K (kcal/mol): -1327.986629047