Molecule SMILES: c1c(nc(c(n1)F)O)F
Rotational constants A, B, C (GHz): 3.22409, 1.3958, 0.97409
Dipole moment mu (Debye): 1.4614
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1035.9349
Zero-point vibrational energy (Hartree): 0.065593
Internal energy at 0 K (Hartree): -537.990144
Internal energy at 298.15 K (Hartree): -537.983541
Enthalpy at 298.15 K (Hartree): -537.982596
Free energy at 298.15 K (Hartree): -538.021404
Heat capacity at 298.15 K (cal/mol K): 24.951
Atomization energy at 0 K (kcal/mol): -1212.817392241
Atomization energy at 298.15 K (kcal/mol): -1218.450540534
Atomization enthalpy at 298.15 K (kcal/mol): -1224.374853003
Atomization free energy at 298.15 K (kcal/mol): -1135.708458812