Molecule SMILES: CC1=CN=C(F)NC1=N
Rotational constants A, B, C (GHz): 3.21392, 1.36324, 0.96285
Dipole moment mu (Debye): 1.457
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1135.9905
Zero-point vibrational energy (Hartree): 0.113788
Internal energy at 0 K (Hartree): -458.147347
Internal energy at 298.15 K (Hartree): -458.139683
Enthalpy at 298.15 K (Hartree): -458.138739
Free energy at 298.15 K (Hartree): -458.179523
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1532.0858138241
Atomization energy at 298.15 K (kcal/mol): -1540.608013553
Atomization enthalpy at 298.15 K (kcal/mol): -1548.904937551
Atomization free energy at 298.15 K (kcal/mol): -1428.926471769