Molecule SMILES: c1c(cc(nc1O)F)F
Rotational constants A, B, C (GHz): 1.96128, 1.75363, 0.92582
Dipole moment mu (Debye): 0.5671
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1095.5569
Zero-point vibrational energy (Hartree): 0.077473
Internal energy at 0 K (Hartree): -521.9499
Internal energy at 298.15 K (Hartree): -521.943189
Enthalpy at 298.15 K (Hartree): -521.942245
Free energy at 298.15 K (Hartree): -521.98121
Heat capacity at 298.15 K (cal/mol K): 25.929
Atomization energy at 0 K (kcal/mol): -1336.168091389
Atomization energy at 298.15 K (kcal/mol): -1342.622648963
Atomization enthalpy at 298.15 K (kcal/mol): -1349.140584946
Atomization free energy at 298.15 K (kcal/mol): -1252.7131594431