Molecule SMILES: Cc1ncc(c(n1)F)F
Rotational constants A, B, C (GHz): 3.14513, 1.38441, 0.96701
Dipole moment mu (Debye): 0.9973
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1103.4366
Zero-point vibrational energy (Hartree): 0.08815
Internal energy at 0 K (Hartree): -502.053665
Internal energy at 298.15 K (Hartree): -502.046162
Enthalpy at 298.15 K (Hartree): -502.045218
Free energy at 298.15 K (Hartree): -502.086505
Heat capacity at 298.15 K (cal/mol K): 26.937
Atomization energy at 0 K (kcal/mol): -1389.0106242791
Atomization energy at 298.15 K (kcal/mol): -1395.8567474691
Atomization enthalpy at 298.15 K (kcal/mol): -1402.967679457
Atomization free energy at 298.15 K (kcal/mol): -1299.77821697