Molecule SMILES: CC1=NC(F)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.00657, 1.91336, 0.98545
Dipole moment mu (Debye): 4.2164
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1107.2866
Zero-point vibrational energy (Hartree): 0.102124
Internal energy at 0 K (Hartree): -474.218186
Internal energy at 298.15 K (Hartree): -474.210495
Enthalpy at 298.15 K (Hartree): -474.209551
Free energy at 298.15 K (Hartree): -474.25128
Heat capacity at 298.15 K (cal/mol K): 27.816
Atomization energy at 0 K (kcal/mol): -1427.933752531
Atomization energy at 298.15 K (kcal/mol): -1435.549829264
Atomization enthalpy at 298.15 K (kcal/mol): -1443.253757257
Atomization free energy at 298.15 K (kcal/mol): -1331.727837705