Molecule SMILES: c1conc1CC#N
Rotational constants A, B, C (GHz): 6.1414, 1.29789, 1.13784
Dipole moment mu (Debye): 2.9641
Isotropic polarizability alpha (Bohr^3): 59.43
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 966.9001
Zero-point vibrational energy (Hartree): 0.0849
Internal energy at 0 K (Hartree): -377.5285
Internal energy at 298.15 K (Hartree): -377.521876
Enthalpy at 298.15 K (Hartree): -377.520932
Free energy at 298.15 K (Hartree): -377.560396
Heat capacity at 298.15 K (cal/mol K): 23.284
Atomization energy at 0 K (kcal/mol): -1293.451043723
Atomization energy at 298.15 K (kcal/mol): -1299.96019458
Atomization enthalpy at 298.15 K (kcal/mol): -1306.478758072
Atomization free energy at 298.15 K (kcal/mol): -1212.834962493