Molecule SMILES: c1nc(c(c(n1)F)O)N
Rotational constants A, B, C (GHz): 2.4887, 1.85156, 1.06211
Dipole moment mu (Debye): 3.1122
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1007.778
Zero-point vibrational energy (Hartree): 0.090543
Internal energy at 0 K (Hartree): -494.096623
Internal energy at 298.15 K (Hartree): -494.089206
Enthalpy at 298.15 K (Hartree): -494.088262
Free energy at 298.15 K (Hartree): -494.128256
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -1363.9228144591
Atomization energy at 298.15 K (kcal/mol): -1370.822275914
Atomization enthalpy at 298.15 K (kcal/mol): -1377.933207902
Atomization free energy at 298.15 K (kcal/mol): -1273.5376731171