Molecule SMILES: CNc1ccc([nH]1)C#N
Rotational constants A, B, C (GHz): 5.93075, 0.87788, 0.76921
Dipole moment mu (Debye): 6.2445
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1420.5745
Zero-point vibrational energy (Hartree): 0.126235
Internal energy at 0 K (Hartree): -396.978385
Internal energy at 298.15 K (Hartree): -396.969846
Enthalpy at 298.15 K (Hartree): -396.968902
Free energy at 298.15 K (Hartree): -397.011732
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1659.296320831
Atomization energy at 298.15 K (kcal/mol): -1668.1586304381
Atomization enthalpy at 298.15 K (kcal/mol): -1677.048550441
Atomization free energy at 298.15 K (kcal/mol): -1550.35511085