Molecule SMILES: c1cc(c(=O)[nH]c1)C#N
Rotational constants A, B, C (GHz): 3.06448, 1.51629, 1.01438
Dipole moment mu (Debye): 7.7947
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1065.7602
Zero-point vibrational energy (Hartree): 0.092264
Internal energy at 0 K (Hartree): -415.695366
Internal energy at 298.15 K (Hartree): -415.688366
Enthalpy at 298.15 K (Hartree): -415.687422
Free energy at 298.15 K (Hartree): -415.727029
Heat capacity at 298.15 K (cal/mol K): 26.269
Atomization energy at 0 K (kcal/mol): -1494.312909569
Atomization energy at 298.15 K (kcal/mol): -1501.475297295
Atomization enthalpy at 298.15 K (kcal/mol): -1508.586229283
Atomization free energy at 298.15 K (kcal/mol): -1404.4235003371