Molecule SMILES: c1nc(c(c(n1)O)F)O
Rotational constants A, B, C (GHz): 2.47741, 1.87664, 1.06779
Dipole moment mu (Debye): 1.359
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 991.9301
Zero-point vibrational energy (Hartree): 0.078882
Internal energy at 0 K (Hartree): -513.97418
Internal energy at 298.15 K (Hartree): -513.967305
Enthalpy at 298.15 K (Hartree): -513.966361
Free energy at 298.15 K (Hartree): -514.005535
Heat capacity at 298.15 K (cal/mol K): 26.087
Atomization energy at 0 K (kcal/mol): -1299.3596684671
Atomization energy at 298.15 K (kcal/mol): -1305.710687056
Atomization enthalpy at 298.15 K (kcal/mol): -1312.228623039
Atomization free energy at 298.15 K (kcal/mol): -1215.537643756