Molecule SMILES: c1[nH]c(c(n1)C#N)C#N
Rotational constants A, B, C (GHz): 2.03888, 1.91687, 0.98799
Dipole moment mu (Debye): 7.0888
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1062.1287
Zero-point vibrational energy (Hartree): 0.068714
Internal energy at 0 K (Hartree): -410.651788
Internal energy at 298.15 K (Hartree): -410.644757
Enthalpy at 298.15 K (Hartree): -410.643812
Free energy at 298.15 K (Hartree): -410.683741
Heat capacity at 298.15 K (cal/mol K): 25.098
Atomization energy at 0 K (kcal/mol): -1306.434832442
Atomization energy at 298.15 K (kcal/mol): -1311.8000343921
Atomization enthalpy at 298.15 K (kcal/mol): -1317.724346861
Atomization free energy at 298.15 K (kcal/mol): -1229.738172426