Molecule SMILES: Cc1cccc(n1)C#N
Rotational constants A, B, C (GHz): 3.26933, 1.27437, 0.92216
Dipole moment mu (Debye): 5.6038
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1205.4898
Zero-point vibrational energy (Hartree): 0.114241
Internal energy at 0 K (Hartree): -379.75398
Internal energy at 298.15 K (Hartree): -379.746149
Enthalpy at 298.15 K (Hartree): -379.745205
Free energy at 298.15 K (Hartree): -379.78735
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1667.426954944
Atomization energy at 298.15 K (kcal/mol): -1675.8456156881
Atomization enthalpy at 298.15 K (kcal/mol): -1684.142539686
Atomization free energy at 298.15 K (kcal/mol): -1565.493765475