Molecule SMILES: Cc1coc(=O)cc1F
Rotational constants A, B, C (GHz): 3.11792, 1.36545, 0.9552
Dipole moment mu (Debye): 4.3362
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1131.8964
Zero-point vibrational energy (Hartree): 0.099983
Internal energy at 0 K (Hartree): -481.855081
Internal energy at 298.15 K (Hartree): -481.84743
Enthalpy at 298.15 K (Hartree): -481.846485
Free energy at 298.15 K (Hartree): -481.887393
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1521.8323167641
Atomization energy at 298.15 K (kcal/mol): -1529.474748875
Atomization enthalpy at 298.15 K (kcal/mol): -1537.178049359
Atomization free energy at 298.15 K (kcal/mol): -1425.856070232