Molecule SMILES: C(#N)c1nc(on1)C#N
Rotational constants A, B, C (GHz): 6.72791, 0.95999, 0.84012
Dipole moment mu (Debye): 1.228
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.3394
LUMO energy (Hartree): -0.1233
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1196.4717
Zero-point vibrational energy (Hartree): 0.043223
Internal energy at 0 K (Hartree): -446.523166
Internal energy at 298.15 K (Hartree): -446.516377
Enthalpy at 298.15 K (Hartree): -446.515433
Free energy at 298.15 K (Hartree): -446.554932
Heat capacity at 298.15 K (cal/mol K): 23.313
Atomization energy at 0 K (kcal/mol): -1089.390136995
Atomization energy at 298.15 K (kcal/mol): -1093.129463126
Atomization enthalpy at 298.15 K (kcal/mol): -1097.868411094
Atomization free energy at 298.15 K (kcal/mol): -1025.691070896