Molecule SMILES: C#Cc1[nH]cc(n1)C#N
Rotational constants A, B, C (GHz): 5.96497, 0.94886, 0.81864
Dipole moment mu (Debye): 7.2047
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1275.352
Zero-point vibrational energy (Hartree): 0.078825
Internal energy at 0 K (Hartree): -394.551123
Internal energy at 298.15 K (Hartree): -394.543716
Enthalpy at 298.15 K (Hartree): -394.542772
Free energy at 298.15 K (Hartree): -394.583198
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1391.8708103011
Atomization energy at 298.15 K (kcal/mol): -1397.8892491201
Atomization enthalpy at 298.15 K (kcal/mol): -1404.407185103
Atomization free energy at 298.15 K (kcal/mol): -1308.873332416