Molecule SMILES: FC1=NC=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.23571, 1.365, 0.96001
Dipole moment mu (Debye): 2.7071
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1062.6427
Zero-point vibrational energy (Hartree): 0.078051
Internal energy at 0 K (Hartree): -518.088642
Internal energy at 298.15 K (Hartree): -518.08177
Enthalpy at 298.15 K (Hartree): -518.080825
Free energy at 298.15 K (Hartree): -518.120169
Heat capacity at 298.15 K (cal/mol K): 26.023
Atomization energy at 0 K (kcal/mol): -1262.3548352281
Atomization energy at 298.15 K (kcal/mol): -1268.7077363441
Atomization enthalpy at 298.15 K (kcal/mol): -1275.225044818
Atomization free energy at 298.15 K (kcal/mol): -1178.675882569