Molecule SMILES: CC1=C(F)C(=N)N=NO1
Rotational constants A, B, C (GHz): 2.3689, 1.86684, 1.05088
Dipole moment mu (Debye): 2.4237
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1036.548
Zero-point vibrational energy (Hartree): 0.086453
Internal energy at 0 K (Hartree): -493.978758
Internal energy at 298.15 K (Hartree): -493.970774
Enthalpy at 298.15 K (Hartree): -493.96983
Free energy at 298.15 K (Hartree): -494.011666
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1289.9614661741
Atomization energy at 298.15 K (kcal/mol): -1296.505130026
Atomization enthalpy at 298.15 K (kcal/mol): -1303.616062014
Atomization free energy at 298.15 K (kcal/mol): -1200.3763988071