Molecule SMILES: NC1=CNC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.18947, 1.42272, 0.98513
Dipole moment mu (Debye): 4.9117
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1099.0868
Zero-point vibrational energy (Hartree): 0.10257
Internal energy at 0 K (Hartree): -474.190983
Internal energy at 298.15 K (Hartree): -474.183156
Enthalpy at 298.15 K (Hartree): -474.182212
Free energy at 298.15 K (Hartree): -474.223638
Heat capacity at 298.15 K (cal/mol K): 29.242
Atomization energy at 0 K (kcal/mol): -1410.863625204
Atomization energy at 298.15 K (kcal/mol): -1418.394360713
Atomization enthalpy at 298.15 K (kcal/mol): -1426.098288706
Atomization free energy at 298.15 K (kcal/mol): -1314.382233927