Molecule SMILES: CC(CO)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.93923, 0.85043, 0.80858
Dipole moment mu (Debye): 0.3732
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1561.8767
Zero-point vibrational energy (Hartree): 0.20355
Internal energy at 0 K (Hartree): -425.405745
Internal energy at 298.15 K (Hartree): -425.394781
Enthalpy at 298.15 K (Hartree): -425.393837
Free energy at 298.15 K (Hartree): -425.442221
Heat capacity at 298.15 K (cal/mol K): 39.819
Atomization energy at 0 K (kcal/mol): -2099.2441357491
Atomization energy at 298.15 K (kcal/mol): -2112.805232748
Atomization enthalpy at 298.15 K (kcal/mol): -2125.846124786
Atomization free energy at 298.15 K (kcal/mol): -1945.88030864