Molecule SMILES: NC1=NC(=N)NN=C1F
Rotational constants A, B, C (GHz): 3.22526, 1.46427, 1.00709
Dipole moment mu (Debye): 3.9631
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1058.744
Zero-point vibrational energy (Hartree): 0.090216
Internal energy at 0 K (Hartree): -490.228645
Internal energy at 298.15 K (Hartree): -490.220744
Enthalpy at 298.15 K (Hartree): -490.2198
Free energy at 298.15 K (Hartree): -490.261514
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1285.892697818
Atomization energy at 298.15 K (kcal/mol): -1292.487817408
Atomization enthalpy at 298.15 K (kcal/mol): -1299.598749396
Atomization free energy at 298.15 K (kcal/mol): -1195.922967434