Molecule SMILES: Cc1cc(ccn1)C#N
Rotational constants A, B, C (GHz): 3.54289, 1.1917, 0.89668
Dipole moment mu (Debye): 2.6089
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1229.0881
Zero-point vibrational energy (Hartree): 0.114421
Internal energy at 0 K (Hartree): -379.754415
Internal energy at 298.15 K (Hartree): -379.746618
Enthalpy at 298.15 K (Hartree): -379.745674
Free energy at 298.15 K (Hartree): -379.787442
Heat capacity at 298.15 K (cal/mol K): 28.316
Atomization energy at 0 K (kcal/mol): -1667.6999213591
Atomization energy at 298.15 K (kcal/mol): -1676.1399174091
Atomization enthalpy at 298.15 K (kcal/mol): -1684.436841407
Atomization free energy at 298.15 K (kcal/mol): -1565.5514963031