Molecule SMILES: Cc1c(c(=O)ocn1)F
Rotational constants A, B, C (GHz): 2.41211, 1.86279, 1.05794
Dipole moment mu (Debye): 3.2602
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1029.4828
Zero-point vibrational energy (Hartree): 0.088205
Internal energy at 0 K (Hartree): -497.906609
Internal energy at 298.15 K (Hartree): -497.899012
Enthalpy at 298.15 K (Hartree): -497.898067
Free energy at 298.15 K (Hartree): -497.939057
Heat capacity at 298.15 K (cal/mol K): 27.398
Atomization energy at 0 K (kcal/mol): -1405.5624291721
Atomization energy at 298.15 K (kcal/mol): -1412.3495665161
Atomization enthalpy at 298.15 K (kcal/mol): -1419.4598709951
Atomization free energy at 298.15 K (kcal/mol): -1316.048897831