Molecule SMILES: CC(O)C1CC(O)C1C
Rotational constants A, B, C (GHz): 2.89938, 1.04096, 0.85856
Dipole moment mu (Debye): 2.6571
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1422.6662
Zero-point vibrational energy (Hartree): 0.203771
Internal energy at 0 K (Hartree): -425.416421
Internal energy at 298.15 K (Hartree): -425.405881
Enthalpy at 298.15 K (Hartree): -425.404937
Free energy at 298.15 K (Hartree): -425.451584
Heat capacity at 298.15 K (cal/mol K): 39.516
Atomization energy at 0 K (kcal/mol): -2105.9434218331
Atomization energy at 298.15 K (kcal/mol): -2119.7705826481
Atomization enthalpy at 298.15 K (kcal/mol): -2132.811474686
Atomization free energy at 298.15 K (kcal/mol): -1951.7556754071