Molecule SMILES: Cc1ncc(c(n1)O)F
Rotational constants A, B, C (GHz): 3.16796, 1.39613, 0.97489
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1118.7263
Zero-point vibrational energy (Hartree): 0.100942
Internal energy at 0 K (Hartree): -478.038656
Internal energy at 298.15 K (Hartree): -478.030941
Enthalpy at 298.15 K (Hartree): -478.029997
Free energy at 298.15 K (Hartree): -478.071604
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1476.1521716001
Atomization energy at 298.15 K (kcal/mol): -1483.7538156261
Atomization enthalpy at 298.15 K (kcal/mol): -1491.4577436191
Atomization free energy at 298.15 K (kcal/mol): -1380.214830626