Molecule SMILES: FC1=CC(=O)NC(=N)N1
Rotational constants A, B, C (GHz): 2.03332, 1.82623, 0.96211
Dipole moment mu (Debye): 4.4208
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1090.5451
Zero-point vibrational energy (Hartree): 0.090572
Internal energy at 0 K (Hartree): -494.098915
Internal energy at 298.15 K (Hartree): -494.091587
Enthalpy at 298.15 K (Hartree): -494.090643
Free energy at 298.15 K (Hartree): -494.130941
Heat capacity at 298.15 K (cal/mol K): 27.747
Atomization energy at 0 K (kcal/mol): -1365.361065087
Atomization energy at 298.15 K (kcal/mol): -1372.316374843
Atomization enthalpy at 298.15 K (kcal/mol): -1379.427306831
Atomization free energy at 298.15 K (kcal/mol): -1275.222534782