Molecule SMILES: C#Cc1cnc([nH]1)C#N
Rotational constants A, B, C (GHz): 5.61702, 0.96168, 0.8211
Dipole moment mu (Debye): 5.1968
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1270.2722
Zero-point vibrational energy (Hartree): 0.078857
Internal energy at 0 K (Hartree): -394.5502
Internal energy at 298.15 K (Hartree): -394.54277
Enthalpy at 298.15 K (Hartree): -394.541826
Free energy at 298.15 K (Hartree): -394.58233
Heat capacity at 298.15 K (cal/mol K): 27.282
Atomization energy at 0 K (kcal/mol): -1391.2916194941
Atomization energy at 298.15 K (kcal/mol): -1397.2956256061
Atomization enthalpy at 298.15 K (kcal/mol): -1403.813561589
Atomization free energy at 298.15 K (kcal/mol): -1308.3286546041