Molecule SMILES: c1cc(ccc1C#N)F
Rotational constants A, B, C (GHz): 5.66049, 0.97277, 0.83011
Dipole moment mu (Debye): 3.3895
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1235.0934
Zero-point vibrational energy (Hartree): 0.090901
Internal energy at 0 K (Hartree): -423.659642
Internal energy at 298.15 K (Hartree): -423.652763
Enthalpy at 298.15 K (Hartree): -423.651819
Free energy at 298.15 K (Hartree): -423.691183
Heat capacity at 298.15 K (cal/mol K): 26.074
Atomization energy at 0 K (kcal/mol): -1523.9401194951
Atomization energy at 298.15 K (kcal/mol): -1531.1790633191
Atomization enthalpy at 298.15 K (kcal/mol): -1538.289995307
Atomization free energy at 298.15 K (kcal/mol): -1434.3694848351