Molecule SMILES: c1c(nc(nc1F)O)N
Rotational constants A, B, C (GHz): 2.05304, 1.83613, 0.96955
Dipole moment mu (Debye): 2.8715
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1088.6326
Zero-point vibrational energy (Hartree): 0.090975
Internal energy at 0 K (Hartree): -494.117863
Internal energy at 298.15 K (Hartree): -494.110658
Enthalpy at 298.15 K (Hartree): -494.109714
Free energy at 298.15 K (Hartree): -494.149435
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1377.251105619
Atomization energy at 298.15 K (kcal/mol): -1384.283598982
Atomization enthalpy at 298.15 K (kcal/mol): -1391.39453097
Atomization free energy at 298.15 K (kcal/mol): -1286.827686228