Molecule SMILES: NC1=C(F)NN=CC1=N
Rotational constants A, B, C (GHz): 2.35574, 1.86774, 1.0428
Dipole moment mu (Debye): 2.3967
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1037.9183
Zero-point vibrational energy (Hartree): 0.102536
Internal energy at 0 K (Hartree): -474.153437
Internal energy at 298.15 K (Hartree): -474.145805
Enthalpy at 298.15 K (Hartree): -474.144861
Free energy at 298.15 K (Hartree): -474.185279
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1387.30317229
Atomization energy at 298.15 K (kcal/mol): -1394.956272054
Atomization enthalpy at 298.15 K (kcal/mol): -1402.660200047
Atomization free energy at 298.15 K (kcal/mol): -1290.311616196