Molecule SMILES: CC1=NC(=N)N=C(F)N1
Rotational constants A, B, C (GHz): 2.00756, 1.88525, 0.97818
Dipole moment mu (Debye): 6.2989
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1113.6665
Zero-point vibrational energy (Hartree): 0.101393
Internal energy at 0 K (Hartree): -474.200812
Internal energy at 298.15 K (Hartree): -474.192954
Enthalpy at 298.15 K (Hartree): -474.19201
Free energy at 298.15 K (Hartree): -474.233765
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1417.031411165
Atomization energy at 298.15 K (kcal/mol): -1424.542693895
Atomization enthalpy at 298.15 K (kcal/mol): -1432.246621888
Atomization free energy at 298.15 K (kcal/mol): -1320.73701757