Molecule SMILES: CC(O)C1=CC(O)CC1
Rotational constants A, B, C (GHz): 3.28662, 0.92374, 0.90084
Dipole moment mu (Debye): 2.8629
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1420.3952
Zero-point vibrational energy (Hartree): 0.181745
Internal energy at 0 K (Hartree): -424.237757
Internal energy at 298.15 K (Hartree): -424.227957
Enthalpy at 298.15 K (Hartree): -424.227013
Free energy at 298.15 K (Hartree): -424.272896
Heat capacity at 298.15 K (cal/mol K): 36.429
Atomization energy at 0 K (kcal/mol): -1994.1727737711
Atomization energy at 298.15 K (kcal/mol): -2006.6871857581
Atomization enthalpy at 298.15 K (kcal/mol): -2018.542085786
Atomization free energy at 298.15 K (kcal/mol): -1853.340928901