Molecule SMILES: FC1=CC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.21865, 1.87574, 1.29842
Dipole moment mu (Debye): 1.9007
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 822.4559
Zero-point vibrational energy (Hartree): 0.072968
Internal energy at 0 K (Hartree): -438.717814
Internal energy at 298.15 K (Hartree): -438.711837
Enthalpy at 298.15 K (Hartree): -438.710893
Free energy at 298.15 K (Hartree): -438.748151
Heat capacity at 298.15 K (cal/mol K): 22.264
Atomization energy at 0 K (kcal/mol): -1179.011599884
Atomization energy at 298.15 K (kcal/mol): -1185.037568811
Atomization enthalpy at 298.15 K (kcal/mol): -1190.963136298
Atomization free energy at 298.15 K (kcal/mol): -1103.933913088