Molecule SMILES: Cc1cc(c[nH]1)CC#N
Rotational constants A, B, C (GHz): 3.88634, 0.92066, 0.80512
Dipole moment mu (Debye): 5.5902
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1418.8872
Zero-point vibrational energy (Hartree): 0.136882
Internal energy at 0 K (Hartree): -380.932503
Internal energy at 298.15 K (Hartree): -380.923684
Enthalpy at 298.15 K (Hartree): -380.922739
Free energy at 298.15 K (Hartree): -380.967148
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1779.1091242371
Atomization energy at 298.15 K (kcal/mol): -1788.6849115771
Atomization enthalpy at 298.15 K (kcal/mol): -1798.167200076
Atomization free energy at 298.15 K (kcal/mol): -1664.6050469711