Molecule SMILES: c1cncnc1C#N
Rotational constants A, B, C (GHz): 6.22539, 1.59693, 1.27091
Dipole moment mu (Debye): 3.413
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 853.942
Zero-point vibrational energy (Hartree): 0.075293
Internal energy at 0 K (Hartree): -356.502851
Internal energy at 298.15 K (Hartree): -356.496966
Enthalpy at 298.15 K (Hartree): -356.496022
Free energy at 298.15 K (Hartree): -356.533042
Heat capacity at 298.15 K (cal/mol K): 21.261
Atomization energy at 0 K (kcal/mol): -1265.427746801
Atomization energy at 298.15 K (kcal/mol): -1271.512074065
Atomization enthalpy at 298.15 K (kcal/mol): -1277.437641552
Atomization free energy at 298.15 K (kcal/mol): -1190.375160365