Molecule SMILES: c1cc([nH]c1)C#N
Rotational constants A, B, C (GHz): 8.97887, 1.99206, 1.63035
Dipole moment mu (Debye): 4.4099
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 691.8345
Zero-point vibrational energy (Hartree): 0.081553
Internal energy at 0 K (Hartree): -302.353948
Internal energy at 298.15 K (Hartree): -302.348406
Enthalpy at 298.15 K (Hartree): -302.347462
Free energy at 298.15 K (Hartree): -302.383224
Heat capacity at 298.15 K (cal/mol K): 20.457
Atomization energy at 0 K (kcal/mol): -1224.441996466
Atomization energy at 298.15 K (kcal/mol): -1230.741559317
Atomization enthalpy at 298.15 K (kcal/mol): -1236.667754313
Atomization free energy at 298.15 K (kcal/mol): -1151.564983733