Molecule SMILES: c1c(nc(nc1F)O)O
Rotational constants A, B, C (GHz): 2.06605, 1.83771, 0.9726
Dipole moment mu (Debye): 3.3397
Isotropic polarizability alpha (Bohr^3): 59.5
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1066.0252
Zero-point vibrational energy (Hartree): 0.07906
Internal energy at 0 K (Hartree): -513.995877
Internal energy at 298.15 K (Hartree): -513.989175
Enthalpy at 298.15 K (Hartree): -513.98823
Free energy at 298.15 K (Hartree): -514.027141
Heat capacity at 298.15 K (cal/mol K): 25.809
Atomization energy at 0 K (kcal/mol): -1312.97473124
Atomization energy at 298.15 K (kcal/mol): -1319.434308886
Atomization enthalpy at 298.15 K (kcal/mol): -1325.95161736
Atomization free energy at 298.15 K (kcal/mol): -1229.0956032101