Molecule SMILES: C(#N)c1c(c(no1)N)N
Rotational constants A, B, C (GHz): 3.44153, 1.30824, 0.95069
Dipole moment mu (Debye): 5.7554
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1127.5184
Zero-point vibrational energy (Hartree): 0.09076
Internal energy at 0 K (Hartree): -448.92725
Internal energy at 298.15 K (Hartree): -448.919253
Enthalpy at 298.15 K (Hartree): -448.918308
Free energy at 298.15 K (Hartree): -448.959735
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1342.271243923
Atomization energy at 298.15 K (kcal/mol): -1348.806750158
Atomization enthalpy at 298.15 K (kcal/mol): -1355.917054637
Atomization free energy at 298.15 K (kcal/mol): -1252.281433251