Molecule SMILES: CC1=C(F)C(=O)N=NO1
Rotational constants A, B, C (GHz): 2.09013, 0.93992, 0.67442
Dipole moment mu (Debye): 2.2185
Isotropic polarizability alpha (Bohr^3): 59.07
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1517.0342
Zero-point vibrational energy (Hartree): 0.068805
Internal energy at 0 K (Hartree): -513.950752
Internal energy at 298.15 K (Hartree): -513.939191
Enthalpy at 298.15 K (Hartree): -513.938247
Free energy at 298.15 K (Hartree): -513.994068
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1284.658387615
Atomization energy at 298.15 K (kcal/mol): -1288.0688990301
Atomization enthalpy at 298.15 K (kcal/mol): -1294.5868350131
Atomization free energy at 298.15 K (kcal/mol): -1208.341998053