Molecule SMILES: CC(=O)C1CC(=O)C1O
Rotational constants A, B, C (GHz): 2.68806, 1.29158, 1.12962
Dipole moment mu (Debye): 5.015
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1142.6202
Zero-point vibrational energy (Hartree): 0.133306
Internal energy at 0 K (Hartree): -458.986492
Internal energy at 298.15 K (Hartree): -458.977457
Enthalpy at 298.15 K (Hartree): -458.976513
Free energy at 298.15 K (Hartree): -459.020903
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1700.5111119511
Atomization energy at 298.15 K (kcal/mol): -1709.9507298381
Atomization enthalpy at 298.15 K (kcal/mol): -1719.4336458461
Atomization free energy at 298.15 K (kcal/mol): -1585.7083404011