Molecule SMILES: FC1=CNC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.21506, 1.40174, 0.97615
Dipole moment mu (Debye): 3.6253
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1076.296
Zero-point vibrational energy (Hartree): 0.091292
Internal energy at 0 K (Hartree): -494.09778
Internal energy at 298.15 K (Hartree): -494.090573
Enthalpy at 298.15 K (Hartree): -494.089629
Free energy at 298.15 K (Hartree): -494.129604
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1364.648842372
Atomization energy at 298.15 K (kcal/mol): -1371.680080717
Atomization enthalpy at 298.15 K (kcal/mol): -1378.791012705
Atomization free energy at 298.15 K (kcal/mol): -1274.383555249