Molecule SMILES: CNc1cc(no1)C#N
Rotational constants A, B, C (GHz): 7.13823, 0.8761, 0.7855
Dipole moment mu (Debye): 7.245
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1369.1513
Zero-point vibrational energy (Hartree): 0.101365
Internal energy at 0 K (Hartree): -432.868649
Internal energy at 298.15 K (Hartree): -432.860343
Enthalpy at 298.15 K (Hartree): -432.859399
Free energy at 298.15 K (Hartree): -432.902008
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1454.102760358
Atomization energy at 298.15 K (kcal/mol): -1461.333546565
Atomization enthalpy at 298.15 K (kcal/mol): -1469.037474558
Atomization free energy at 298.15 K (kcal/mol): -1358.284018585