Molecule SMILES: CC1=CCC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.426, 1.43677, 1.27659
Dipole moment mu (Debye): 0.8945
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1105.0505
Zero-point vibrational energy (Hartree): 0.158056
Internal energy at 0 K (Hartree): -423.019846
Internal energy at 298.15 K (Hartree): -423.011041
Enthalpy at 298.15 K (Hartree): -423.010097
Free energy at 298.15 K (Hartree): -423.052618
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1857.774279986
Atomization energy at 298.15 K (kcal/mol): -1869.13595794
Atomization enthalpy at 298.15 K (kcal/mol): -1879.804865958
Atomization free energy at 298.15 K (kcal/mol): -1728.8280830851