Molecule SMILES: CN=C1NN=NC(F)=C1
Rotational constants A, B, C (GHz): 4.03277, 1.13415, 0.89018
Dipole moment mu (Debye): 2.2178
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1206.6098
Zero-point vibrational energy (Hartree): 0.100596
Internal energy at 0 K (Hartree): -474.123416
Internal energy at 298.15 K (Hartree): -474.115724
Enthalpy at 298.15 K (Hartree): -474.11478
Free energy at 298.15 K (Hartree): -474.155901
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1368.464724601
Atomization energy at 298.15 K (kcal/mol): -1376.080173825
Atomization enthalpy at 298.15 K (kcal/mol): -1383.784101818
Atomization free energy at 298.15 K (kcal/mol): -1271.876656794