Molecule SMILES: c1cnc(nc1)C#N
Rotational constants A, B, C (GHz): 6.07584, 1.65313, 1.29955
Dipole moment mu (Debye): 6.1189
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 844.1499
Zero-point vibrational energy (Hartree): 0.075174
Internal energy at 0 K (Hartree): -356.501918
Internal energy at 298.15 K (Hartree): -356.496052
Enthalpy at 298.15 K (Hartree): -356.495108
Free energy at 298.15 K (Hartree): -356.532068
Heat capacity at 298.15 K (cal/mol K): 21.294
Atomization energy at 0 K (kcal/mol): -1264.842280904
Atomization energy at 298.15 K (kcal/mol): -1270.938530839
Atomization enthalpy at 298.15 K (kcal/mol): -1276.864098326
Atomization free energy at 298.15 K (kcal/mol): -1189.763966599