Molecule SMILES: Cc1cc(c(o1)C)C#N
Rotational constants A, B, C (GHz): 3.06954, 1.22945, 0.88754
Dipole moment mu (Debye): 4.5675
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1268.8403
Zero-point vibrational energy (Hartree): 0.123859
Internal energy at 0 K (Hartree): -400.817969
Internal energy at 298.15 K (Hartree): -400.809201
Enthalpy at 298.15 K (Hartree): -400.808257
Free energy at 298.15 K (Hartree): -400.851628
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1719.508946926
Atomization energy at 298.15 K (kcal/mol): -1728.228184481
Atomization enthalpy at 298.15 K (kcal/mol): -1737.118104484
Atomization free energy at 298.15 K (kcal/mol): -1611.1237099191