Molecule SMILES: C(#N)c1c(c(on1)N)N
Rotational constants A, B, C (GHz): 3.38186, 1.31114, 0.95014
Dipole moment mu (Debye): 5.6815
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1127.6886
Zero-point vibrational energy (Hartree): 0.090306
Internal energy at 0 K (Hartree): -448.924581
Internal energy at 298.15 K (Hartree): -448.916399
Enthalpy at 298.15 K (Hartree): -448.915454
Free energy at 298.15 K (Hartree): -448.957304
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1340.596422402
Atomization energy at 298.15 K (kcal/mol): -1347.015839472
Atomization enthalpy at 298.15 K (kcal/mol): -1354.126143951
Atomization free energy at 298.15 K (kcal/mol): -1250.755958872