Molecule SMILES: Cc1nc(cc(n1)F)F
Rotational constants A, B, C (GHz): 1.96037, 1.79952, 0.94373
Dipole moment mu (Debye): 0.1806
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1113.9465
Zero-point vibrational energy (Hartree): 0.088227
Internal energy at 0 K (Hartree): -502.0719
Internal energy at 298.15 K (Hartree): -502.064426
Enthalpy at 298.15 K (Hartree): -502.063482
Free energy at 298.15 K (Hartree): -502.10547
Heat capacity at 298.15 K (cal/mol K): 26.773
Atomization energy at 0 K (kcal/mol): -1400.4532508941
Atomization energy at 298.15 K (kcal/mol): -1407.3175718451
Atomization enthalpy at 298.15 K (kcal/mol): -1414.4285038331
Atomization free energy at 298.15 K (kcal/mol): -1311.6789251551