Molecule SMILES: CC1(C(=O)CC(=O)O1)C
Rotational constants A, B, C (GHz): 2.4864, 1.48706, 1.17538
Dipole moment mu (Debye): 2.0939
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1090.3959
Zero-point vibrational energy (Hartree): 0.133361
Internal energy at 0 K (Hartree): -459.039509
Internal energy at 298.15 K (Hartree): -459.030594
Enthalpy at 298.15 K (Hartree): -459.029649
Free energy at 298.15 K (Hartree): -459.073567
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1733.7797566041
Atomization energy at 298.15 K (kcal/mol): -1743.294675571
Atomization enthalpy at 298.15 K (kcal/mol): -1752.77696407
Atomization free energy at 298.15 K (kcal/mol): -1618.7554743771