Molecule SMILES: FC1=CNC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.09315, 1.39878, 0.9632
Dipole moment mu (Debye): 4.4182
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1104.4154
Zero-point vibrational energy (Hartree): 0.101613
Internal energy at 0 K (Hartree): -474.159723
Internal energy at 298.15 K (Hartree): -474.151865
Enthalpy at 298.15 K (Hartree): -474.150921
Free energy at 298.15 K (Hartree): -474.192385
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1391.247693864
Atomization energy at 298.15 K (kcal/mol): -1398.758976594
Atomization enthalpy at 298.15 K (kcal/mol): -1406.462904587
Atomization free energy at 298.15 K (kcal/mol): -1294.77069515