Molecule SMILES: CC1=C(F)N=NOC1=N
Rotational constants A, B, C (GHz): 2.35453, 1.87611, 1.05084
Dipole moment mu (Debye): 1.6725
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.1004
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1026.4886
Zero-point vibrational energy (Hartree): 0.086868
Internal energy at 0 K (Hartree): -493.991521
Internal energy at 298.15 K (Hartree): -493.983731
Enthalpy at 298.15 K (Hartree): -493.982787
Free energy at 298.15 K (Hartree): -494.024117
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -1297.970363541
Atomization energy at 298.15 K (kcal/mol): -1304.635764139
Atomization enthalpy at 298.15 K (kcal/mol): -1311.746696127
Atomization free energy at 298.15 K (kcal/mol): -1208.189513366