Molecule SMILES: FC1=CC(=N)NN=C1F
Rotational constants A, B, C (GHz): 3.1296, 1.39476, 0.96479
Dipole moment mu (Debye): 1.137
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1071.2158
Zero-point vibrational energy (Hartree): 0.077343
Internal energy at 0 K (Hartree): -518.055023
Internal energy at 298.15 K (Hartree): -518.047987
Enthalpy at 298.15 K (Hartree): -518.047043
Free energy at 298.15 K (Hartree): -518.086737
Heat capacity at 298.15 K (cal/mol K): 26.585
Atomization energy at 0 K (kcal/mol): -1241.258610157
Atomization energy at 298.15 K (kcal/mol): -1247.5085997971
Atomization enthalpy at 298.15 K (kcal/mol): -1254.0265357801
Atomization free energy at 298.15 K (kcal/mol): -1157.697001681