Molecule SMILES: FC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.29466, 1.33294, 0.89912
Dipole moment mu (Debye): 1.2666
Isotropic polarizability alpha (Bohr^3): 42.05
HOMO energy (Hartree): -0.3196
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1119.5129
Zero-point vibrational energy (Hartree): 0.031652
Internal energy at 0 K (Hartree): -490.78148
Internal energy at 298.15 K (Hartree): -490.772175
Enthalpy at 298.15 K (Hartree): -490.771231
Free energy at 298.15 K (Hartree): -490.820861
Heat capacity at 298.15 K (cal/mol K): 25.421
Atomization energy at 0 K (kcal/mol): -934.025183685
Atomization energy at 298.15 K (kcal/mol): -935.29588941
Atomization enthalpy at 298.15 K (kcal/mol): -939.442468882
Atomization free energy at 298.15 K (kcal/mol): -884.115000352