Molecule SMILES: CC(O)C1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.07624, 1.10524, 1.02069
Dipole moment mu (Debye): 2.1181
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1249.6932
Zero-point vibrational energy (Hartree): 0.156974
Internal energy at 0 K (Hartree): -460.166634
Internal energy at 298.15 K (Hartree): -460.156959
Enthalpy at 298.15 K (Hartree): -460.156015
Free energy at 298.15 K (Hartree): -460.201344
Heat capacity at 298.15 K (cal/mol K): 35.42
Atomization energy at 0 K (kcal/mol): -1813.2092183151
Atomization energy at 298.15 K (kcal/mol): -1824.0243359301
Atomization enthalpy at 298.15 K (kcal/mol): -1834.693243948
Atomization free energy at 298.15 K (kcal/mol): -1685.223110184