Molecule SMILES: Cc1cc([nH]c1)CC#N
Rotational constants A, B, C (GHz): 5.37655, 0.87228, 0.78299
Dipole moment mu (Debye): 2.6404
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1436.5532
Zero-point vibrational energy (Hartree): 0.136826
Internal energy at 0 K (Hartree): -380.931043
Internal energy at 298.15 K (Hartree): -380.922225
Enthalpy at 298.15 K (Hartree): -380.921281
Free energy at 298.15 K (Hartree): -380.965583
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1778.192961097
Atomization energy at 298.15 K (kcal/mol): -1787.7693759461
Atomization enthalpy at 298.15 K (kcal/mol): -1797.252291954
Atomization free energy at 298.15 K (kcal/mol): -1663.622995386