Molecule SMILES: c1cnc(cn1)C#N
Rotational constants A, B, C (GHz): 6.03706, 1.62284, 1.27902
Dipole moment mu (Debye): 4.0331
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 851.4152
Zero-point vibrational energy (Hartree): 0.075094
Internal energy at 0 K (Hartree): -356.497715
Internal energy at 298.15 K (Hartree): -356.491833
Enthalpy at 298.15 K (Hartree): -356.490889
Free energy at 298.15 K (Hartree): -356.527901
Heat capacity at 298.15 K (cal/mol K): 21.312
Atomization energy at 0 K (kcal/mol): -1262.204860577
Atomization energy at 298.15 K (kcal/mol): -1268.291070368
Atomization enthalpy at 298.15 K (kcal/mol): -1274.216637855
Atomization free energy at 298.15 K (kcal/mol): -1187.149136596