Molecule SMILES: Cc1ccn(c1)CC#N
Rotational constants A, B, C (GHz): 3.94971, 0.93563, 0.86071
Dipole moment mu (Debye): 3.2522
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1374.1565
Zero-point vibrational energy (Hartree): 0.13654
Internal energy at 0 K (Hartree): -380.916617
Internal energy at 298.15 K (Hartree): -380.907871
Enthalpy at 298.15 K (Hartree): -380.906927
Free energy at 298.15 K (Hartree): -380.951292
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1769.140516263
Atomization energy at 298.15 K (kcal/mol): -1778.7621117601
Atomization enthalpy at 298.15 K (kcal/mol): -1788.245027768
Atomization free energy at 298.15 K (kcal/mol): -1654.6552642671