Molecule SMILES: c1c(c(n[nH]1)C#N)C#N
Rotational constants A, B, C (GHz): 2.00128, 1.93634, 0.98414
Dipole moment mu (Debye): 7.6039
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1064.849
Zero-point vibrational energy (Hartree): 0.06883
Internal energy at 0 K (Hartree): -410.63426
Internal energy at 298.15 K (Hartree): -410.627257
Enthalpy at 298.15 K (Hartree): -410.626313
Free energy at 298.15 K (Hartree): -410.666183
Heat capacity at 298.15 K (cal/mol K): 25.066
Atomization energy at 0 K (kcal/mol): -1295.43585469
Atomization energy at 298.15 K (kcal/mol): -1300.818626892
Atomization enthalpy at 298.15 K (kcal/mol): -1306.74356687
Atomization free energy at 298.15 K (kcal/mol): -1218.720369404