Molecule SMILES: CN=c1cc(nco1)F
Rotational constants A, B, C (GHz): 4.09986, 1.13326, 0.89278
Dipole moment mu (Debye): 1.8287
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1204.6556
Zero-point vibrational energy (Hartree): 0.100181
Internal energy at 0 K (Hartree): -478.000826
Internal energy at 298.15 K (Hartree): -477.992942
Enthalpy at 298.15 K (Hartree): -477.991998
Free energy at 298.15 K (Hartree): -478.034288
Heat capacity at 298.15 K (cal/mol K): 27.967
Atomization energy at 0 K (kcal/mol): -1452.4135061301
Atomization energy at 298.15 K (kcal/mol): -1459.9091011351
Atomization enthalpy at 298.15 K (kcal/mol): -1467.6130291281
Atomization free energy at 298.15 K (kcal/mol): -1356.798704782