Molecule SMILES: FC1=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 4.20078, 1.89568, 1.30622
Dipole moment mu (Debye): 0.1837
Isotropic polarizability alpha (Bohr^3): 52.25
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 800.522
Zero-point vibrational energy (Hartree): 0.061158
Internal energy at 0 K (Hartree): -454.746596
Internal energy at 298.15 K (Hartree): -454.740799
Enthalpy at 298.15 K (Hartree): -454.739855
Free energy at 298.15 K (Hartree): -454.776767
Heat capacity at 298.15 K (cal/mol K): 21.335
Atomization energy at 0 K (kcal/mol): -1048.4683925781
Atomization energy at 298.15 K (kcal/mol): -1053.718132872
Atomization enthalpy at 298.15 K (kcal/mol): -1059.050704354
Atomization free energy at 298.15 K (kcal/mol): -979.663913255