Molecule SMILES: c1c(c([nH]n1)C#N)C#N
Rotational constants A, B, C (GHz): 2.0086, 1.8969, 0.97558
Dipole moment mu (Debye): 4.6241
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1071.7106
Zero-point vibrational energy (Hartree): 0.06884
Internal energy at 0 K (Hartree): -410.633893
Internal energy at 298.15 K (Hartree): -410.626857
Enthalpy at 298.15 K (Hartree): -410.625913
Free energy at 298.15 K (Hartree): -410.665881
Heat capacity at 298.15 K (cal/mol K): 25.06
Atomization energy at 0 K (kcal/mol): -1295.205558887
Atomization energy at 298.15 K (kcal/mol): -1300.567623292
Atomization enthalpy at 298.15 K (kcal/mol): -1306.49256327
Atomization free energy at 298.15 K (kcal/mol): -1218.530861686