Molecule SMILES: FC1=NC(=N)N=CN1
Rotational constants A, B, C (GHz): 4.11553, 1.98162, 1.33758
Dipole moment mu (Debye): 6.4715
Isotropic polarizability alpha (Bohr^3): 56.19
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 803.8958
Zero-point vibrational energy (Hartree): 0.074036
Internal energy at 0 K (Hartree): -434.899072
Internal energy at 298.15 K (Hartree): -434.892905
Enthalpy at 298.15 K (Hartree): -434.891961
Free energy at 298.15 K (Hartree): -434.929885
Heat capacity at 298.15 K (cal/mol K): 22.476
Atomization energy at 0 K (kcal/mol): -1131.877516367
Atomization energy at 298.15 K (kcal/mol): -1137.783631075
Atomization enthalpy at 298.15 K (kcal/mol): -1143.709198562
Atomization free energy at 298.15 K (kcal/mol): -1056.738333689