Molecule SMILES: c1c(c(on1)C#N)C#N
Rotational constants A, B, C (GHz): 2.03646, 1.89822, 0.98246
Dipole moment mu (Debye): 3.1042
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.3097
LUMO energy (Hartree): -0.1124
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1053.2825
Zero-point vibrational energy (Hartree): 0.055257
Internal energy at 0 K (Hartree): -430.474069
Internal energy at 298.15 K (Hartree): -430.467151
Enthalpy at 298.15 K (Hartree): -430.466207
Free energy at 298.15 K (Hartree): -430.506009
Heat capacity at 298.15 K (cal/mol K): 24.259
Atomization energy at 0 K (kcal/mol): -1207.185498966
Atomization energy at 298.15 K (kcal/mol): -1211.733056689
Atomization enthalpy at 298.15 K (kcal/mol): -1217.065000662
Atomization free energy at 298.15 K (kcal/mol): -1137.218245466