Molecule SMILES: c1c([nH]nc1C#N)C#N
Rotational constants A, B, C (GHz): 6.75832, 0.90846, 0.80082
Dipole moment mu (Debye): 2.4872
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1270.0662
Zero-point vibrational energy (Hartree): 0.068656
Internal energy at 0 K (Hartree): -410.632873
Internal energy at 298.15 K (Hartree): -410.625824
Enthalpy at 298.15 K (Hartree): -410.62488
Free energy at 298.15 K (Hartree): -410.664791
Heat capacity at 298.15 K (cal/mol K): 25.123
Atomization energy at 0 K (kcal/mol): -1294.565499707
Atomization energy at 298.15 K (kcal/mol): -1299.9194064951
Atomization enthalpy at 298.15 K (kcal/mol): -1305.844346473
Atomization free energy at 298.15 K (kcal/mol): -1217.846876876