Molecule SMILES: c1cnc(c(c1O)F)F
Rotational constants A, B, C (GHz): 2.39241, 1.83109, 1.03722
Dipole moment mu (Debye): 2.5108
Isotropic polarizability alpha (Bohr^3): 59.78
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1005.7192
Zero-point vibrational energy (Hartree): 0.07751
Internal energy at 0 K (Hartree): -521.930235
Internal energy at 298.15 K (Hartree): -521.923387
Enthalpy at 298.15 K (Hartree): -521.922443
Free energy at 298.15 K (Hartree): -521.961578
Heat capacity at 298.15 K (cal/mol K): 26.058
Atomization energy at 0 K (kcal/mol): -1323.8281269041
Atomization energy at 298.15 K (kcal/mol): -1330.1967157451
Atomization enthalpy at 298.15 K (kcal/mol): -1336.714651728
Atomization free energy at 298.15 K (kcal/mol): -1240.3939027551