Molecule SMILES: CC1=C(F)NN=NC1=N
Rotational constants A, B, C (GHz): 2.3361, 1.86455, 1.04354
Dipole moment mu (Debye): 3.6884
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1044.9316
Zero-point vibrational energy (Hartree): 0.100466
Internal energy at 0 K (Hartree): -474.129359
Internal energy at 298.15 K (Hartree): -474.121405
Enthalpy at 298.15 K (Hartree): -474.12046
Free energy at 298.15 K (Hartree): -474.162081
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1372.194010588
Atomization energy at 298.15 K (kcal/mol): -1379.645052454
Atomization enthalpy at 298.15 K (kcal/mol): -1387.348352938
Atomization free energy at 298.15 K (kcal/mol): -1275.7546624141