Molecule SMILES: FC1=CNC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.14054, 1.40838, 0.97233
Dipole moment mu (Debye): 3.8052
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1078.1551
Zero-point vibrational energy (Hartree): 0.090487
Internal energy at 0 K (Hartree): -494.076837
Internal energy at 298.15 K (Hartree): -494.06945
Enthalpy at 298.15 K (Hartree): -494.068506
Free energy at 298.15 K (Hartree): -494.108852
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1351.506921385
Atomization energy at 298.15 K (kcal/mol): -1358.4252081101
Atomization enthalpy at 298.15 K (kcal/mol): -1365.536140098
Atomization free energy at 298.15 K (kcal/mol): -1261.361488481