Molecule SMILES: Cc1cccc(c1)C#N
Rotational constants A, B, C (GHz): 3.30913, 1.19844, 0.88462
Dipole moment mu (Debye): 4.8673
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1260.2907
Zero-point vibrational energy (Hartree): 0.126229
Internal energy at 0 K (Hartree): -363.707599
Internal energy at 298.15 K (Hartree): -363.699635
Enthalpy at 298.15 K (Hartree): -363.698691
Free energy at 298.15 K (Hartree): -363.741077
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1786.9266313591
Atomization energy at 298.15 K (kcal/mol): -1796.1510136591
Atomization enthalpy at 298.15 K (kcal/mol): -1805.040933662
Atomization free energy at 298.15 K (kcal/mol): -1678.6838388951