Molecule SMILES: FC1=CNC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.14339, 1.41593, 0.9762
Dipole moment mu (Debye): 3.3868
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1059.8618
Zero-point vibrational energy (Hartree): 0.077993
Internal energy at 0 K (Hartree): -518.086564
Internal energy at 298.15 K (Hartree): -518.079584
Enthalpy at 298.15 K (Hartree): -518.078639
Free energy at 298.15 K (Hartree): -518.118327
Heat capacity at 298.15 K (cal/mol K): 26.207
Atomization energy at 0 K (kcal/mol): -1261.050871526
Atomization energy at 298.15 K (kcal/mol): -1267.33600167
Atomization enthalpy at 298.15 K (kcal/mol): -1273.853310144
Atomization free energy at 298.15 K (kcal/mol): -1177.5200109911