Molecule SMILES: NC1=C(F)N=NOC1=N
Rotational constants A, B, C (GHz): 2.44276, 1.8736, 1.06033
Dipole moment mu (Debye): 3.5212
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0788
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 995.1005
Zero-point vibrational energy (Hartree): 0.075656
Internal energy at 0 K (Hartree): -510.051564
Internal energy at 298.15 K (Hartree): -510.043706
Enthalpy at 298.15 K (Hartree): -510.042762
Free energy at 298.15 K (Hartree): -510.084028
Heat capacity at 298.15 K (cal/mol K): 28.728
Atomization energy at 0 K (kcal/mol): -1187.043715084
Atomization energy at 298.15 K (kcal/mol): -1192.777264817
Atomization enthalpy at 298.15 K (kcal/mol): -1199.2952008
Atomization free energy at 298.15 K (kcal/mol): -1103.557407688