Molecule SMILES: CN=C1OC(F)=CC=N1
Rotational constants A, B, C (GHz): 2.75648, 1.47582, 0.96698
Dipole moment mu (Debye): 3.0452
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1128.4063
Zero-point vibrational energy (Hartree): 0.099569
Internal energy at 0 K (Hartree): -477.99273
Internal energy at 298.15 K (Hartree): -477.984791
Enthalpy at 298.15 K (Hartree): -477.983847
Free energy at 298.15 K (Hartree): -478.026064
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1447.333193266
Atomization energy at 298.15 K (kcal/mol): -1454.794275276
Atomization enthalpy at 298.15 K (kcal/mol): -1462.498203269
Atomization free energy at 298.15 K (kcal/mol): -1351.638070766