Molecule SMILES: Cc1coc(=O)c(n1)F
Rotational constants A, B, C (GHz): 3.06436, 1.44758, 0.98917
Dipole moment mu (Debye): 4.1628
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1097.3435
Zero-point vibrational energy (Hartree): 0.088097
Internal energy at 0 K (Hartree): -497.89895
Internal energy at 298.15 K (Hartree): -497.891458
Enthalpy at 298.15 K (Hartree): -497.890513
Free energy at 298.15 K (Hartree): -497.931178
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1400.7563377411
Atomization energy at 298.15 K (kcal/mol): -1407.60936353
Atomization enthalpy at 298.15 K (kcal/mol): -1414.719668009
Atomization free energy at 298.15 K (kcal/mol): -1311.10475442