Molecule SMILES: c1coc(cc1=O)F
Rotational constants A, B, C (GHz): 4.06246, 1.85262, 1.27237
Dipole moment mu (Debye): 3.2703
Isotropic polarizability alpha (Bohr^3): 55.15
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 833.1428
Zero-point vibrational energy (Hartree): 0.072606
Internal energy at 0 K (Hartree): -442.545613
Internal energy at 298.15 K (Hartree): -442.53967
Enthalpy at 298.15 K (Hartree): -442.538726
Free energy at 298.15 K (Hartree): -442.575884
Heat capacity at 298.15 K (cal/mol K): 22.239
Atomization energy at 0 K (kcal/mol): -1231.8290324141
Atomization energy at 298.15 K (kcal/mol): -1237.876964156
Atomization enthalpy at 298.15 K (kcal/mol): -1243.802531643
Atomization free energy at 298.15 K (kcal/mol): -1157.07012019