Molecule SMILES: FC1=CNC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.19232, 1.4015, 0.97392
Dipole moment mu (Debye): 2.9325
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1083.0054
Zero-point vibrational energy (Hartree): 0.090853
Internal energy at 0 K (Hartree): -494.087322
Internal energy at 298.15 K (Hartree): -494.080019
Enthalpy at 298.15 K (Hartree): -494.079075
Free energy at 298.15 K (Hartree): -494.119272
Heat capacity at 298.15 K (cal/mol K): 27.675
Atomization energy at 0 K (kcal/mol): -1358.08635325
Atomization energy at 298.15 K (kcal/mol): -1365.057350731
Atomization enthalpy at 298.15 K (kcal/mol): -1372.168282719
Atomization free energy at 298.15 K (kcal/mol): -1267.900132261