Molecule SMILES: c1c(nc(nc1O)F)O
Rotational constants A, B, C (GHz): 2.02122, 1.88354, 0.97498
Dipole moment mu (Debye): 1.1239
Isotropic polarizability alpha (Bohr^3): 59.56
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1065.2382
Zero-point vibrational energy (Hartree): 0.079159
Internal energy at 0 K (Hartree): -513.9987
Internal energy at 298.15 K (Hartree): -513.992014
Enthalpy at 298.15 K (Hartree): -513.991069
Free energy at 298.15 K (Hartree): -514.029951
Heat capacity at 298.15 K (cal/mol K): 25.726
Atomization energy at 0 K (kcal/mol): -1314.7461891471
Atomization energy at 298.15 K (kcal/mol): -1321.215806937
Atomization enthalpy at 298.15 K (kcal/mol): -1327.733115411
Atomization free energy at 298.15 K (kcal/mol): -1230.8589035001