Molecule SMILES: c1[nH]nc(n1)C#CC#N
Rotational constants A, B, C (GHz): 9.80114, 0.69165, 0.64606
Dipole moment mu (Debye): 7.618
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1557.335
Zero-point vibrational energy (Hartree): 0.068598
Internal energy at 0 K (Hartree): -410.596573
Internal energy at 298.15 K (Hartree): -410.589481
Enthalpy at 298.15 K (Hartree): -410.588537
Free energy at 298.15 K (Hartree): -410.628988
Heat capacity at 298.15 K (cal/mol K): 24.814
Atomization energy at 0 K (kcal/mol): -1271.786923007
Atomization energy at 298.15 K (kcal/mol): -1277.113846908
Atomization enthalpy at 298.15 K (kcal/mol): -1283.038786886
Atomization free energy at 298.15 K (kcal/mol): -1195.380172149