Molecule SMILES: C#Cc1c([nH]cn1)C#N
Rotational constants A, B, C (GHz): 2.0164, 1.92423, 0.98462
Dipole moment mu (Debye): 3.4804
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1086.0024
Zero-point vibrational energy (Hartree): 0.078992
Internal energy at 0 K (Hartree): -394.550915
Internal energy at 298.15 K (Hartree): -394.543503
Enthalpy at 298.15 K (Hartree): -394.542559
Free energy at 298.15 K (Hartree): -394.583058
Heat capacity at 298.15 K (cal/mol K): 27.248
Atomization energy at 0 K (kcal/mol): -1391.740288429
Atomization energy at 298.15 K (kcal/mol): -1397.755589703
Atomization enthalpy at 298.15 K (kcal/mol): -1404.273525686
Atomization free energy at 298.15 K (kcal/mol): -1308.785481156