Molecule SMILES: CC(C)(O)C1CC(O)C1
Rotational constants A, B, C (GHz): 2.61172, 1.19154, 1.18329
Dipole moment mu (Debye): 2.3645
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1234.482
Zero-point vibrational energy (Hartree): 0.204101
Internal energy at 0 K (Hartree): -425.421641
Internal energy at 298.15 K (Hartree): -425.411798
Enthalpy at 298.15 K (Hartree): -425.410854
Free energy at 298.15 K (Hartree): -425.455459
Heat capacity at 298.15 K (cal/mol K): 38.981
Atomization energy at 0 K (kcal/mol): -2109.2190188131
Atomization energy at 298.15 K (kcal/mol): -2123.483553401
Atomization enthalpy at 298.15 K (kcal/mol): -2136.524445439
Atomization free energy at 298.15 K (kcal/mol): -1954.187272782