Molecule SMILES: Cc1cc([nH]c1)C#N
Rotational constants A, B, C (GHz): 6.69457, 1.2691, 1.07395
Dipole moment mu (Debye): 4.602
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1044.8282
Zero-point vibrational energy (Hartree): 0.108955
Internal energy at 0 K (Hartree): -341.648022
Internal energy at 298.15 K (Hartree): -341.640666
Enthalpy at 298.15 K (Hartree): -341.639722
Free energy at 298.15 K (Hartree): -341.679866
Heat capacity at 298.15 K (cal/mol K): 26.609
Atomization energy at 0 K (kcal/mol): -1504.78540727
Atomization energy at 298.15 K (kcal/mol): -1512.6129545361
Atomization enthalpy at 298.15 K (kcal/mol): -1520.317510038
Atomization free energy at 298.15 K (kcal/mol): -1411.021757472