Molecule SMILES: c1(nc(nc(n1)F)O)O
Rotational constants A, B, C (GHz): 2.0678, 1.96853, 1.00847
Dipole moment mu (Debye): 4.0264
Isotropic polarizability alpha (Bohr^3): 54.61
HOMO energy (Hartree): -0.2955
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1021.7802
Zero-point vibrational energy (Hartree): 0.067923
Internal energy at 0 K (Hartree): -530.057972
Internal energy at 298.15 K (Hartree): -530.05151
Enthalpy at 298.15 K (Hartree): -530.050566
Free energy at 298.15 K (Hartree): -530.089133
Heat capacity at 298.15 K (cal/mol K): 24.286
Atomization energy at 0 K (kcal/mol): -1203.335731251
Atomization energy at 298.15 K (kcal/mol): -1209.056730804
Atomization enthalpy at 298.15 K (kcal/mol): -1214.981670782
Atomization free energy at 298.15 K (kcal/mol): -1125.769343761