Molecule SMILES: FC1=C(F)C(=N)NN=C1
Rotational constants A, B, C (GHz): 2.33516, 1.86304, 1.03628
Dipole moment mu (Debye): 2.8054
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1007.8009
Zero-point vibrational energy (Hartree): 0.077542
Internal energy at 0 K (Hartree): -518.047719
Internal energy at 298.15 K (Hartree): -518.040681
Enthalpy at 298.15 K (Hartree): -518.039737
Free energy at 298.15 K (Hartree): -518.079381
Heat capacity at 298.15 K (cal/mol K): 26.41
Atomization energy at 0 K (kcal/mol): -1236.6752844211
Atomization energy at 298.15 K (kcal/mol): -1242.924019043
Atomization enthalpy at 298.15 K (kcal/mol): -1249.441955026
Atomization free energy at 298.15 K (kcal/mol): -1153.0810454771