Molecule SMILES: CC1=C(F)N=NNC1=O
Rotational constants A, B, C (GHz): 2.36097, 1.88035, 1.05347
Dipole moment mu (Debye): 0.6852
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1020.1172
Zero-point vibrational energy (Hartree): 0.088877
Internal energy at 0 K (Hartree): -494.045387
Internal energy at 298.15 K (Hartree): -494.037819
Enthalpy at 298.15 K (Hartree): -494.036875
Free energy at 298.15 K (Hartree): -494.077906
Heat capacity at 298.15 K (cal/mol K): 27.243
Atomization energy at 0 K (kcal/mol): -1331.771763335
Atomization energy at 298.15 K (kcal/mol): -1338.576470931
Atomization enthalpy at 298.15 K (kcal/mol): -1345.6874029191
Atomization free energy at 298.15 K (kcal/mol): -1241.942594967