Molecule SMILES: Cc1c(oc(=O)cn1)F
Rotational constants A, B, C (GHz): 3.05242, 1.46284, 0.99502
Dipole moment mu (Debye): 2.8123
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1085.2886
Zero-point vibrational energy (Hartree): 0.087677
Internal energy at 0 K (Hartree): -497.897428
Internal energy at 298.15 K (Hartree): -497.889803
Enthalpy at 298.15 K (Hartree): -497.888859
Free energy at 298.15 K (Hartree): -497.929975
Heat capacity at 298.15 K (cal/mol K): 27.587
Atomization energy at 0 K (kcal/mol): -1399.8012690431
Atomization energy at 298.15 K (kcal/mol): -1406.570836135
Atomization enthalpy at 298.15 K (kcal/mol): -1413.6817681231
Atomization free energy at 298.15 K (kcal/mol): -1310.349861093