Molecule SMILES: CC1=CC(=N)C(F)=CN1
Rotational constants A, B, C (GHz): 3.1622, 1.31289, 0.93312
Dipole moment mu (Debye): 6.0157
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1190.0156
Zero-point vibrational energy (Hartree): 0.125008
Internal energy at 0 K (Hartree): -442.073451
Internal energy at 298.15 K (Hartree): -442.065308
Enthalpy at 298.15 K (Hartree): -442.064364
Free energy at 298.15 K (Hartree): -442.106054
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1634.319580104
Atomization energy at 298.15 K (kcal/mol): -1643.4303832751
Atomization enthalpy at 298.15 K (kcal/mol): -1652.3203032781
Atomization free energy at 298.15 K (kcal/mol): -1525.050810425