Molecule SMILES: FC1=CC(F)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.04384, 1.78211, 0.95201
Dipole moment mu (Debye): 3.0866
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1073.4096
Zero-point vibrational energy (Hartree): 0.077935
Internal energy at 0 K (Hartree): -518.102798
Internal energy at 298.15 K (Hartree): -518.095906
Enthalpy at 298.15 K (Hartree): -518.094961
Free energy at 298.15 K (Hartree): -518.134471
Heat capacity at 298.15 K (cal/mol K): 26.084
Atomization energy at 0 K (kcal/mol): -1271.237852632
Atomization energy at 298.15 K (kcal/mol): -1277.5782035681
Atomization enthalpy at 298.15 K (kcal/mol): -1284.0955120421
Atomization free energy at 298.15 K (kcal/mol): -1187.650516287