Molecule SMILES: CC(=O)C(O)C1CC1O
Rotational constants A, B, C (GHz): 2.8735, 1.12692, 0.88714
Dipole moment mu (Debye): 2.4512
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1313.1921
Zero-point vibrational energy (Hartree): 0.156361
Internal energy at 0 K (Hartree): -460.162993
Internal energy at 298.15 K (Hartree): -460.153097
Enthalpy at 298.15 K (Hartree): -460.152153
Free energy at 298.15 K (Hartree): -460.199076
Heat capacity at 298.15 K (cal/mol K): 35.725
Atomization energy at 0 K (kcal/mol): -1810.924458046
Atomization energy at 298.15 K (kcal/mol): -1821.600896172
Atomization enthalpy at 298.15 K (kcal/mol): -1832.26980419
Atomization free energy at 298.15 K (kcal/mol): -1683.799919772