Molecule SMILES: c1c(cnc(c1O)F)N
Rotational constants A, B, C (GHz): 3.23297, 1.34678, 0.95159
Dipole moment mu (Debye): 2.9544
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1125.8639
Zero-point vibrational energy (Hartree): 0.101969
Internal energy at 0 K (Hartree): -478.032219
Internal energy at 298.15 K (Hartree): -478.024732
Enthalpy at 298.15 K (Hartree): -478.023787
Free energy at 298.15 K (Hartree): -478.063895
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1472.112896167
Atomization energy at 298.15 K (kcal/mol): -1479.857612245
Atomization enthalpy at 298.15 K (kcal/mol): -1487.560912729
Atomization free energy at 298.15 K (kcal/mol): -1375.377363745