Molecule SMILES: c1cc([nH]c1)CC#N
Rotational constants A, B, C (GHz): 5.80918, 1.35077, 1.1419
Dipole moment mu (Debye): 2.466
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 988.0306
Zero-point vibrational energy (Hartree): 0.109366
Internal energy at 0 K (Hartree): -341.637234
Internal energy at 298.15 K (Hartree): -341.630196
Enthalpy at 298.15 K (Hartree): -341.629252
Free energy at 298.15 K (Hartree): -341.669419
Heat capacity at 298.15 K (cal/mol K): 25.664
Atomization energy at 0 K (kcal/mol): -1498.015840178
Atomization energy at 298.15 K (kcal/mol): -1506.0429353061
Atomization enthalpy at 298.15 K (kcal/mol): -1513.747490808
Atomization free energy at 298.15 K (kcal/mol): -1404.466170949