Molecule SMILES: Cc1cc(=O)occ1F
Rotational constants A, B, C (GHz): 3.09096, 1.36249, 0.95118
Dipole moment mu (Debye): 3.8522
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1129.7955
Zero-point vibrational energy (Hartree): 0.099732
Internal energy at 0 K (Hartree): -481.847358
Internal energy at 298.15 K (Hartree): -481.839674
Enthalpy at 298.15 K (Hartree): -481.83873
Free energy at 298.15 K (Hartree): -481.87974
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1516.9860647571
Atomization energy at 298.15 K (kcal/mol): -1524.6077890711
Atomization enthalpy at 298.15 K (kcal/mol): -1532.3117170641
Atomization free energy at 298.15 K (kcal/mol): -1421.0537438551