Molecule SMILES: c1cocc(c1=O)F
Rotational constants A, B, C (GHz): 3.35536, 2.2954, 1.36298
Dipole moment mu (Debye): 4.3309
Isotropic polarizability alpha (Bohr^3): 55.68
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 790.378
Zero-point vibrational energy (Hartree): 0.072686
Internal energy at 0 K (Hartree): -442.533754
Internal energy at 298.15 K (Hartree): -442.527764
Enthalpy at 298.15 K (Hartree): -442.52682
Free energy at 298.15 K (Hartree): -442.56402
Heat capacity at 298.15 K (cal/mol K): 22.352
Atomization energy at 0 K (kcal/mol): -1224.387403183
Atomization energy at 298.15 K (kcal/mol): -1230.405842002
Atomization enthalpy at 298.15 K (kcal/mol): -1236.331409489
Atomization free energy at 298.15 K (kcal/mol): -1149.625353414