Molecule SMILES: c1cc(cc(c1)F)C#N
Rotational constants A, B, C (GHz): 3.39752, 1.18835, 0.88041
Dipole moment mu (Debye): 3.9769
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1180.4065
Zero-point vibrational energy (Hartree): 0.090858
Internal energy at 0 K (Hartree): -423.658371
Internal energy at 298.15 K (Hartree): -423.651506
Enthalpy at 298.15 K (Hartree): -423.650561
Free energy at 298.15 K (Hartree): -423.689913
Heat capacity at 298.15 K (cal/mol K): 26.104
Atomization energy at 0 K (kcal/mol): -1523.142555556
Atomization energy at 298.15 K (kcal/mol): -1530.3902845061
Atomization enthalpy at 298.15 K (kcal/mol): -1537.500588985
Atomization free energy at 298.15 K (kcal/mol): -1433.5725484051