Molecule SMILES: FC1=C(F)C=NC(=N)N1
Rotational constants A, B, C (GHz): 3.06602, 1.41884, 0.96997
Dipole moment mu (Debye): 1.9346
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1064.6475
Zero-point vibrational energy (Hartree): 0.077523
Internal energy at 0 K (Hartree): -518.074872
Internal energy at 298.15 K (Hartree): -518.067801
Enthalpy at 298.15 K (Hartree): -518.066857
Free energy at 298.15 K (Hartree): -518.106739
Heat capacity at 298.15 K (cal/mol K): 26.374
Atomization energy at 0 K (kcal/mol): -1253.7140362981
Atomization energy at 298.15 K (kcal/mol): -1259.9420631231
Atomization enthalpy at 298.15 K (kcal/mol): -1266.4599991061
Atomization free energy at 298.15 K (kcal/mol): -1170.248436699