Molecule SMILES: c1cc(cnc1)C#N
Rotational constants A, B, C (GHz): 5.85236, 1.5727, 1.23959
Dipole moment mu (Debye): 3.8666
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 885.3539
Zero-point vibrational energy (Hartree): 0.087293
Internal energy at 0 K (Hartree): -340.458164
Internal energy at 298.15 K (Hartree): -340.452186
Enthalpy at 298.15 K (Hartree): -340.451241
Free energy at 298.15 K (Hartree): -340.488381
Heat capacity at 298.15 K (cal/mol K): 22.163
Atomization energy at 0 K (kcal/mol): -1385.990423462
Atomization energy at 298.15 K (kcal/mol): -1392.905572642
Atomization enthalpy at 298.15 K (kcal/mol): -1399.423508625
Atomization free energy at 298.15 K (kcal/mol): -1304.576778293