Molecule SMILES: c1c(coc(=O)c1F)N
Rotational constants A, B, C (GHz): 3.06146, 1.39337, 0.959
Dipole moment mu (Debye): 5.9114
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1107.5852
Zero-point vibrational energy (Hartree): 0.088973
Internal energy at 0 K (Hartree): -497.890137
Internal energy at 298.15 K (Hartree): -497.882649
Enthalpy at 298.15 K (Hartree): -497.881705
Free energy at 298.15 K (Hartree): -497.922112
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1395.226100924
Atomization energy at 298.15 K (kcal/mol): -1402.081636749
Atomization enthalpy at 298.15 K (kcal/mol): -1409.192568737
Atomization free energy at 298.15 K (kcal/mol): -1305.4157578261