Molecule SMILES: CC1=CC(O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.48982, 1.47796, 1.11973
Dipole moment mu (Debye): 1.8052
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1145.8561
Zero-point vibrational energy (Hartree): 0.158165
Internal energy at 0 K (Hartree): -423.019924
Internal energy at 298.15 K (Hartree): -423.011064
Enthalpy at 298.15 K (Hartree): -423.01012
Free energy at 298.15 K (Hartree): -423.052831
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -1857.8232256881
Atomization energy at 298.15 K (kcal/mol): -1869.150390647
Atomization enthalpy at 298.15 K (kcal/mol): -1879.819298665
Atomization free energy at 298.15 K (kcal/mol): -1728.9617425021