Molecule SMILES: Cc1c(ccoc1=O)F
Rotational constants A, B, C (GHz): 2.3292, 1.83206, 1.03196
Dipole moment mu (Debye): 3.4134
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1053.3086
Zero-point vibrational energy (Hartree): 0.09996
Internal energy at 0 K (Hartree): -481.856526
Internal energy at 298.15 K (Hartree): -481.84881
Enthalpy at 298.15 K (Hartree): -481.847866
Free energy at 298.15 K (Hartree): -481.889
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1522.739067269
Atomization energy at 298.15 K (kcal/mol): -1530.3407112951
Atomization enthalpy at 298.15 K (kcal/mol): -1538.0446392881
Atomization free energy at 298.15 K (kcal/mol): -1426.8644771951