Molecule SMILES: NC1=C(F)N=NOC1=O
Rotational constants A, B, C (GHz): 2.46149, 1.87678, 1.06487
Dipole moment mu (Debye): 4.589
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 974.6824
Zero-point vibrational energy (Hartree): 0.06344
Internal energy at 0 K (Hartree): -529.950315
Internal energy at 298.15 K (Hartree): -529.942592
Enthalpy at 298.15 K (Hartree): -529.941647
Free energy at 298.15 K (Hartree): -529.982728
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1135.779994838
Atomization energy at 298.15 K (kcal/mol): -1140.709705542
Atomization enthalpy at 298.15 K (kcal/mol): -1146.634018011
Atomization free energy at 298.15 K (kcal/mol): -1058.999248616