Molecule SMILES: Cc1c(nc(o1)C)C#N
Rotational constants A, B, C (GHz): 2.97657, 1.29608, 0.9132
Dipole moment mu (Debye): 5.4269
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1226.6232
Zero-point vibrational energy (Hartree): 0.112266
Internal energy at 0 K (Hartree): -416.877712
Internal energy at 298.15 K (Hartree): -416.869113
Enthalpy at 298.15 K (Hartree): -416.868169
Free energy at 298.15 K (Hartree): -416.911325
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1608.394045769
Atomization energy at 298.15 K (kcal/mol): -1616.3301520921
Atomization enthalpy at 298.15 K (kcal/mol): -1624.62707609
Atomization free energy at 298.15 K (kcal/mol): -1506.357317315