Molecule SMILES: NC1=C(F)NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.0798, 1.42724, 0.97814
Dipole moment mu (Debye): 4.0404
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1105.7974
Zero-point vibrational energy (Hartree): 0.102326
Internal energy at 0 K (Hartree): -474.179319
Internal energy at 298.15 K (Hartree): -474.171496
Enthalpy at 298.15 K (Hartree): -474.170552
Free energy at 298.15 K (Hartree): -474.211827
Heat capacity at 298.15 K (cal/mol K): 29.16
Atomization energy at 0 K (kcal/mol): -1403.544360228
Atomization energy at 298.15 K (kcal/mol): -1411.077605773
Atomization enthalpy at 298.15 K (kcal/mol): -1418.781533766
Atomization free energy at 298.15 K (kcal/mol): -1306.970725128