Molecule SMILES: Cc1ccc(nc1)C#N
Rotational constants A, B, C (GHz): 5.69365, 1.00668, 0.85999
Dipole moment mu (Debye): 6.2229
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1282.056
Zero-point vibrational energy (Hartree): 0.114386
Internal energy at 0 K (Hartree): -379.751813
Internal energy at 298.15 K (Hartree): -379.743989
Enthalpy at 298.15 K (Hartree): -379.743045
Free energy at 298.15 K (Hartree): -379.784983
Heat capacity at 298.15 K (cal/mol K): 28.287
Atomization energy at 0 K (kcal/mol): -1666.0671429411
Atomization energy at 298.15 K (kcal/mol): -1674.4901962481
Atomization enthalpy at 298.15 K (kcal/mol): -1682.787120246
Atomization free energy at 298.15 K (kcal/mol): -1564.008451672