Molecule SMILES: c1c[nH]cc1CC#N
Rotational constants A, B, C (GHz): 5.6794, 1.24759, 1.13295
Dipole moment mu (Debye): 5.4909
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1017.2512
Zero-point vibrational energy (Hartree): 0.109428
Internal energy at 0 K (Hartree): -341.63637
Internal energy at 298.15 K (Hartree): -341.629305
Enthalpy at 298.15 K (Hartree): -341.628361
Free energy at 298.15 K (Hartree): -341.668771
Heat capacity at 298.15 K (cal/mol K): 25.774
Atomization energy at 0 K (kcal/mol): -1497.473672402
Atomization energy at 298.15 K (kcal/mol): -1505.483824787
Atomization enthalpy at 298.15 K (kcal/mol): -1513.188380289
Atomization free energy at 298.15 K (kcal/mol): -1404.059545117