Molecule SMILES: FC1=C(F)C(=O)N=NO1
Rotational constants A, B, C (GHz): 1.92897, 1.01503, 0.74203
Dipole moment mu (Debye): 1.9676
Isotropic polarizability alpha (Bohr^3): 47.83
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1370.6516
Zero-point vibrational energy (Hartree): 0.03428
Internal energy at 0 K (Hartree): -573.915513
Internal energy at 298.15 K (Hartree): -573.905037
Enthalpy at 298.15 K (Hartree): -573.904093
Free energy at 298.15 K (Hartree): -573.956902
Heat capacity at 298.15 K (cal/mol K): 29.787
Atomization energy at 0 K (kcal/mol): -1029.6525352131
Atomization energy at 298.15 K (kcal/mol): -1031.077608152
Atomization enthalpy at 298.15 K (kcal/mol): -1035.8165561201
Atomization free energy at 298.15 K (kcal/mol): -972.0145785451