Molecule SMILES: NC1=C(F)C(=O)N=NO1
Rotational constants A, B, C (GHz): 2.03248, 0.9883, 0.71049
Dipole moment mu (Debye): 3.3071
Isotropic polarizability alpha (Bohr^3): 54.93
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0797
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1439.4313
Zero-point vibrational energy (Hartree): 0.05834
Internal energy at 0 K (Hartree): -530.020145
Internal energy at 298.15 K (Hartree): -530.00862
Enthalpy at 298.15 K (Hartree): -530.007676
Free energy at 298.15 K (Hartree): -530.063115
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1179.598948308
Atomization energy at 298.15 K (kcal/mol): -1182.142869794
Atomization enthalpy at 298.15 K (kcal/mol): -1188.067809772
Atomization free energy at 298.15 K (kcal/mol): -1109.4428145991