Molecule SMILES: C#Cc1c(cn[nH]1)C#N
Rotational constants A, B, C (GHz): 1.97752, 1.9157, 0.97306
Dipole moment mu (Debye): 4.5482
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1094.7013
Zero-point vibrational energy (Hartree): 0.079289
Internal energy at 0 K (Hartree): -394.536198
Internal energy at 298.15 K (Hartree): -394.52882
Enthalpy at 298.15 K (Hartree): -394.527876
Free energy at 298.15 K (Hartree): -394.568344
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1382.505238476
Atomization energy at 298.15 K (kcal/mol): -1388.5418750561
Atomization enthalpy at 298.15 K (kcal/mol): -1395.059811039
Atomization free energy at 298.15 K (kcal/mol): -1299.5523137301