Molecule SMILES: c1nc(c(c(n1)F)F)O
Rotational constants A, B, C (GHz): 2.47749, 1.84455, 1.05734
Dipole moment mu (Debye): 2.1707
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 975.1733
Zero-point vibrational energy (Hartree): 0.066123
Internal energy at 0 K (Hartree): -537.989085
Internal energy at 298.15 K (Hartree): -537.982437
Enthalpy at 298.15 K (Hartree): -537.981493
Free energy at 298.15 K (Hartree): -538.02038
Heat capacity at 298.15 K (cal/mol K): 24.737
Atomization energy at 0 K (kcal/mol): -1212.1528602101
Atomization energy at 298.15 K (kcal/mol): -1217.757770598
Atomization enthalpy at 298.15 K (kcal/mol): -1223.682710576
Atomization free energy at 298.15 K (kcal/mol): -1135.0658895961