Molecule SMILES: C(#N)c1c(c(n[nH]1)N)N
Rotational constants A, B, C (GHz): 3.41872, 1.29242, 0.94094
Dipole moment mu (Debye): 3.297
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1149.1454
Zero-point vibrational energy (Hartree): 0.103412
Internal energy at 0 K (Hartree): -429.078436
Internal energy at 298.15 K (Hartree): -429.069899
Enthalpy at 298.15 K (Hartree): -429.068954
Free energy at 298.15 K (Hartree): -429.11144
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1424.870881102
Atomization energy at 298.15 K (kcal/mol): -1431.956085221
Atomization enthalpy at 298.15 K (kcal/mol): -1439.659385705
Atomization free energy at 298.15 K (kcal/mol): -1328.469183468