Molecule SMILES: c1c(cn[nH]1)C#N
Rotational constants A, B, C (GHz): 9.51511, 1.94715, 1.61638
Dipole moment mu (Debye): 4.6749
Isotropic polarizability alpha (Bohr^3): 54.69
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 680.2682
Zero-point vibrational energy (Hartree): 0.070251
Internal energy at 0 K (Hartree): -318.393987
Internal energy at 298.15 K (Hartree): -318.388668
Enthalpy at 298.15 K (Hartree): -318.387723
Free energy at 298.15 K (Hartree): -318.423148
Heat capacity at 298.15 K (cal/mol K): 19.092
Atomization energy at 0 K (kcal/mol): -1100.962657973
Atomization energy at 298.15 K (kcal/mol): -1106.512975078
Atomization enthalpy at 298.15 K (kcal/mol): -1111.84554656
Atomization free energy at 298.15 K (kcal/mol): -1034.390855672