Molecule SMILES: c1c([nH]cn1)C#CC#N
Rotational constants A, B, C (GHz): 9.51153, 0.67653, 0.6316
Dipole moment mu (Debye): 4.611
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1599.8519
Zero-point vibrational energy (Hartree): 0.080266
Internal energy at 0 K (Hartree): -394.559721
Internal energy at 298.15 K (Hartree): -394.552418
Enthalpy at 298.15 K (Hartree): -394.551474
Free energy at 298.15 K (Hartree): -394.592282
Heat capacity at 298.15 K (cal/mol K): 26.029
Atomization energy at 0 K (kcal/mol): -1397.2661326831
Atomization energy at 298.15 K (kcal/mol): -1403.349832438
Atomization enthalpy at 298.15 K (kcal/mol): -1409.867768421
Atomization free energy at 298.15 K (kcal/mol): -1314.5736241721