Molecule SMILES: CC(O)C1=CCOCC1
Rotational constants A, B, C (GHz): 3.21495, 1.017, 0.93484
Dipole moment mu (Debye): 2.6129
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1357.2356
Zero-point vibrational energy (Hartree): 0.182456
Internal energy at 0 K (Hartree): -424.231475
Internal energy at 298.15 K (Hartree): -424.222199
Enthalpy at 298.15 K (Hartree): -424.221255
Free energy at 298.15 K (Hartree): -424.265617
Heat capacity at 298.15 K (cal/mol K): 34.96
Atomization energy at 0 K (kcal/mol): -1990.2307622331
Atomization energy at 298.15 K (kcal/mol): -2003.0739889361
Atomization enthalpy at 298.15 K (kcal/mol): -2014.928888964
Atomization free energy at 298.15 K (kcal/mol): -1848.7732908901