Molecule SMILES: FC1=CC(=N)NN=N1
Rotational constants A, B, C (GHz): 4.1354, 1.89425, 1.29916
Dipole moment mu (Debye): 1.9587
Isotropic polarizability alpha (Bohr^3): 57.86
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 822.4005
Zero-point vibrational energy (Hartree): 0.073116
Internal energy at 0 K (Hartree): -434.840291
Internal energy at 298.15 K (Hartree): -434.834274
Enthalpy at 298.15 K (Hartree): -434.833329
Free energy at 298.15 K (Hartree): -434.870602
Heat capacity at 298.15 K (cal/mol K): 22.587
Atomization energy at 0 K (kcal/mol): -1094.991909838
Atomization energy at 298.15 K (kcal/mol): -1100.992150896
Atomization enthalpy at 298.15 K (kcal/mol): -1106.917090874
Atomization free energy at 298.15 K (kcal/mol): -1019.5377176421