Molecule SMILES: C(#N)c1c([nH]nc1N)N
Rotational constants A, B, C (GHz): 2.04856, 1.91722, 0.99261
Dipole moment mu (Debye): 4.6414
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1099.1754
Zero-point vibrational energy (Hartree): 0.103545
Internal energy at 0 K (Hartree): -429.089451
Internal energy at 298.15 K (Hartree): -429.081031
Enthalpy at 298.15 K (Hartree): -429.080087
Free energy at 298.15 K (Hartree): -429.122194
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1431.782892737
Atomization energy at 298.15 K (kcal/mol): -1438.941515409
Atomization enthalpy at 298.15 K (kcal/mol): -1446.645443402
Atomization free energy at 298.15 K (kcal/mol): -1335.217415254