Molecule SMILES: c1c(c(c(cn1)F)O)O
Rotational constants A, B, C (GHz): 2.36882, 1.83397, 1.03368
Dipole moment mu (Debye): 3.0217
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1026.2428
Zero-point vibrational energy (Hartree): 0.089604
Internal energy at 0 K (Hartree): -497.901866
Internal energy at 298.15 K (Hartree): -497.894585
Enthalpy at 298.15 K (Hartree): -497.893641
Free energy at 298.15 K (Hartree): -497.933396
Heat capacity at 298.15 K (cal/mol K): 27.997
Atomization energy at 0 K (kcal/mol): -1402.5861539851
Atomization energy at 298.15 K (kcal/mol): -1409.571584173
Atomization enthalpy at 298.15 K (kcal/mol): -1416.682516161
Atomization free energy at 298.15 K (kcal/mol): -1312.4965693821