Molecule SMILES: CCC(=O)C1OC2CC12
Rotational constants A, B, C (GHz): 3.83578, 1.00709, 0.99246
Dipole moment mu (Debye): 3.5542
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1303.4558
Zero-point vibrational energy (Hartree): 0.157297
Internal energy at 0 K (Hartree): -422.996861
Internal energy at 298.15 K (Hartree): -422.987911
Enthalpy at 298.15 K (Hartree): -422.986967
Free energy at 298.15 K (Hartree): -423.031512
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1843.3509856211
Atomization energy at 298.15 K (kcal/mol): -1854.62167477
Atomization enthalpy at 298.15 K (kcal/mol): -1865.290582788
Atomization free energy at 298.15 K (kcal/mol): -1715.583878131