Molecule SMILES: c1c(nn[nH]1)N=CN
Rotational constants A, B, C (GHz): 8.30857, 1.17928, 1.03307
Dipole moment mu (Debye): 2.5902
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1054.9501
Zero-point vibrational energy (Hartree): 0.097798
Internal energy at 0 K (Hartree): -390.96691
Internal energy at 298.15 K (Hartree): -390.959814
Enthalpy at 298.15 K (Hartree): -390.95887
Free energy at 298.15 K (Hartree): -390.998694
Heat capacity at 298.15 K (cal/mol K): 25.516
Atomization energy at 0 K (kcal/mol): -1258.735363316
Atomization energy at 298.15 K (kcal/mol): -1265.835627651
Atomization enthalpy at 298.15 K (kcal/mol): -1272.947187148
Atomization free energy at 298.15 K (kcal/mol): -1170.695223107