Molecule SMILES: CC(O)C(C)(O)C1CC1
Rotational constants A, B, C (GHz): 2.4753, 1.17996, 1.08504
Dipole moment mu (Debye): 0.5764
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1289.6462
Zero-point vibrational energy (Hartree): 0.202818
Internal energy at 0 K (Hartree): -425.414836
Internal energy at 298.15 K (Hartree): -425.404148
Enthalpy at 298.15 K (Hartree): -425.403203
Free energy at 298.15 K (Hartree): -425.449836
Heat capacity at 298.15 K (cal/mol K): 40.798
Atomization energy at 0 K (kcal/mol): -2104.948820068
Atomization energy at 298.15 K (kcal/mol): -2118.6831095511
Atomization enthalpy at 298.15 K (kcal/mol): -2131.72337408
Atomization free energy at 298.15 K (kcal/mol): -1950.6587896751