Molecule SMILES: CC1=C(F)C(=N)N=NN1
Rotational constants A, B, C (GHz): 2.35518, 1.87184, 1.04979
Dipole moment mu (Debye): 5.6395
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1050.8036
Zero-point vibrational energy (Hartree): 0.100568
Internal energy at 0 K (Hartree): -474.124801
Internal energy at 298.15 K (Hartree): -474.11683
Enthalpy at 298.15 K (Hartree): -474.115886
Free energy at 298.15 K (Hartree): -474.157602
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1369.333824566
Atomization energy at 298.15 K (kcal/mol): -1376.774198779
Atomization enthalpy at 298.15 K (kcal/mol): -1384.478126772
Atomization free energy at 298.15 K (kcal/mol): -1272.9440496031