Molecule SMILES: FC1=NC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.43229, 1.27222, 0.86148
Dipole moment mu (Debye): 2.9314
Isotropic polarizability alpha (Bohr^3): 46.92
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1159.9691
Zero-point vibrational energy (Hartree): 0.042091
Internal energy at 0 K (Hartree): -470.873097
Internal energy at 298.15 K (Hartree): -470.863294
Enthalpy at 298.15 K (Hartree): -470.86235
Free energy at 298.15 K (Hartree): -470.912945
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -979.244737243
Atomization energy at 298.15 K (kcal/mol): -981.09149623
Atomization enthalpy at 298.15 K (kcal/mol): -985.831071707
Atomization free energy at 298.15 K (kcal/mol): -922.89003648