Molecule SMILES: Cc1ccc(n1C)C#N
Rotational constants A, B, C (GHz): 3.29796, 1.32085, 0.9544
Dipole moment mu (Debye): 4.953
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1195.5166
Zero-point vibrational energy (Hartree): 0.136736
Internal energy at 0 K (Hartree): -380.936758
Internal energy at 298.15 K (Hartree): -380.927866
Enthalpy at 298.15 K (Hartree): -380.926922
Free energy at 298.15 K (Hartree): -380.970785
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1781.779175032
Atomization energy at 298.15 K (kcal/mol): -1791.3091542151
Atomization enthalpy at 298.15 K (kcal/mol): -1800.792070223
Atomization free energy at 298.15 K (kcal/mol): -1666.887297204