Molecule SMILES: FC1=CC(=N)NC(=O)N1
Rotational constants A, B, C (GHz): 2.02216, 1.83576, 0.96223
Dipole moment mu (Debye): 1.3154
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1090.9373
Zero-point vibrational energy (Hartree): 0.090802
Internal energy at 0 K (Hartree): -494.103521
Internal energy at 298.15 K (Hartree): -494.096273
Enthalpy at 298.15 K (Hartree): -494.095329
Free energy at 298.15 K (Hartree): -494.135454
Heat capacity at 298.15 K (cal/mol K): 27.53
Atomization energy at 0 K (kcal/mol): -1368.251371541
Atomization energy at 298.15 K (kcal/mol): -1375.256882017
Atomization enthalpy at 298.15 K (kcal/mol): -1382.367814005
Atomization free energy at 298.15 K (kcal/mol): -1278.054482899