Molecule SMILES: c1cc([nH]c1C#N)C#N
Rotational constants A, B, C (GHz): 5.21956, 0.9607, 0.81136
Dipole moment mu (Debye): 1.6439
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1269.9293
Zero-point vibrational energy (Hartree): 0.080252
Internal energy at 0 K (Hartree): -394.599843
Internal energy at 298.15 K (Hartree): -394.592594
Enthalpy at 298.15 K (Hartree): -394.591649
Free energy at 298.15 K (Hartree): -394.631919
Heat capacity at 298.15 K (cal/mol K): 26.353
Atomization energy at 0 K (kcal/mol): -1422.4430487811
Atomization energy at 298.15 K (kcal/mol): -1428.5606340221
Atomization enthalpy at 298.15 K (kcal/mol): -1435.077942496
Atomization free energy at 298.15 K (kcal/mol): -1339.446198405