Molecule SMILES: C#Cc1cc(n[nH]1)C#N
Rotational constants A, B, C (GHz): 6.76828, 0.90716, 0.79994
Dipole moment mu (Debye): 6.1987
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1298.8717
Zero-point vibrational energy (Hartree): 0.079019
Internal energy at 0 K (Hartree): -394.533651
Internal energy at 298.15 K (Hartree): -394.526244
Enthalpy at 298.15 K (Hartree): -394.5253
Free energy at 298.15 K (Hartree): -394.565735
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1380.9069730531
Atomization energy at 298.15 K (kcal/mol): -1386.9254118721
Atomization enthalpy at 298.15 K (kcal/mol): -1393.443347855
Atomization free energy at 298.15 K (kcal/mol): -1297.9151427491