Molecule SMILES: CC(=O)C1(CO1)C(=O)C
Rotational constants A, B, C (GHz): 2.33247, 1.54447, 1.07097
Dipole moment mu (Debye): 1.9444
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1140.1152
Zero-point vibrational energy (Hartree): 0.131287
Internal energy at 0 K (Hartree): -458.975388
Internal energy at 298.15 K (Hartree): -458.965629
Enthalpy at 298.15 K (Hartree): -458.964685
Free energy at 298.15 K (Hartree): -459.011367
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1693.5432520151
Atomization energy at 298.15 K (kcal/mol): -1702.5285533861
Atomization enthalpy at 298.15 K (kcal/mol): -1712.011469394
Atomization free energy at 298.15 K (kcal/mol): -1579.724414577