Molecule SMILES: FC1=NC(=N)N=C(F)O1
Rotational constants A, B, C (GHz): 2.01933, 1.99945, 1.00467
Dipole moment mu (Debye): 2.8807
Isotropic polarizability alpha (Bohr^3): 52.73
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1004.2987
Zero-point vibrational energy (Hartree): 0.053918
Internal energy at 0 K (Hartree): -554.019864
Internal energy at 298.15 K (Hartree): -554.01336
Enthalpy at 298.15 K (Hartree): -554.012416
Free energy at 298.15 K (Hartree): -554.05146
Heat capacity at 298.15 K (cal/mol K): 23.492
Atomization energy at 0 K (kcal/mol): -1082.862788377
Atomization energy at 298.15 K (kcal/mol): -1087.6688798081
Atomization enthalpy at 298.15 K (kcal/mol): -1093.0008237811
Atomization free energy at 298.15 K (kcal/mol): -1012.342071939