Molecule SMILES: CC1=NC(F)=NNC1=N
Rotational constants A, B, C (GHz): 3.09912, 1.43609, 0.98722
Dipole moment mu (Debye): 1.9093
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1519
Electronic spatial extent r2 (Bohr^2): 1097.3177
Zero-point vibrational energy (Hartree): 0.101123
Internal energy at 0 K (Hartree): -474.164708
Internal energy at 298.15 K (Hartree): -474.157064
Enthalpy at 298.15 K (Hartree): -474.15612
Free energy at 298.15 K (Hartree): -474.197036
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1394.375826229
Atomization energy at 298.15 K (kcal/mol): -1402.021395885
Atomization enthalpy at 298.15 K (kcal/mol): -1409.725323878
Atomization free energy at 298.15 K (kcal/mol): -1297.689239509