Molecule SMILES: CC(O)C1(O)CC1C=O
Rotational constants A, B, C (GHz): 1.9647, 1.35511, 1.13315
Dipole moment mu (Debye): 4.5637
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1196.714
Zero-point vibrational energy (Hartree): 0.155438
Internal energy at 0 K (Hartree): -460.153705
Internal energy at 298.15 K (Hartree): -460.143597
Enthalpy at 298.15 K (Hartree): -460.142653
Free energy at 298.15 K (Hartree): -460.188597
Heat capacity at 298.15 K (cal/mol K): 37.022
Atomization energy at 0 K (kcal/mol): -1805.0961544541
Atomization energy at 298.15 K (kcal/mol): -1815.639560672
Atomization enthalpy at 298.15 K (kcal/mol): -1826.30846869
Atomization free energy at 298.15 K (kcal/mol): -1677.224252961