Molecule SMILES: FC1=CC(=N)N=NN1
Rotational constants A, B, C (GHz): 4.15359, 1.87912, 1.29379
Dipole moment mu (Debye): 3.8983
Isotropic polarizability alpha (Bohr^3): 58.5
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 823.7703
Zero-point vibrational energy (Hartree): 0.07245
Internal energy at 0 K (Hartree): -434.831863
Internal energy at 298.15 K (Hartree): -434.825488
Enthalpy at 298.15 K (Hartree): -434.824544
Free energy at 298.15 K (Hartree): -434.862822
Heat capacity at 298.15 K (cal/mol K): 23.329
Atomization energy at 0 K (kcal/mol): -1089.703263986
Atomization energy at 298.15 K (kcal/mol): -1095.478856822
Atomization enthalpy at 298.15 K (kcal/mol): -1101.404424309
Atomization free energy at 298.15 K (kcal/mol): -1014.655697622