Molecule SMILES: Cc1c(cc[nH]1)C#N
Rotational constants A, B, C (GHz): 3.49111, 1.92407, 1.25011
Dipole moment mu (Debye): 6.2934
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 911.5292
Zero-point vibrational energy (Hartree): 0.109129
Internal energy at 0 K (Hartree): -341.652648
Internal energy at 298.15 K (Hartree): -341.645372
Enthalpy at 298.15 K (Hartree): -341.644428
Free energy at 298.15 K (Hartree): -341.684327
Heat capacity at 298.15 K (cal/mol K): 26.517
Atomization energy at 0 K (kcal/mol): -1507.688263904
Atomization energy at 298.15 K (kcal/mol): -1515.5660118901
Atomization enthalpy at 298.15 K (kcal/mol): -1523.270567392
Atomization free energy at 298.15 K (kcal/mol): -1413.8210751211