Molecule SMILES: CC(C)(C=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.81673, 1.10527, 1.00029
Dipole moment mu (Debye): 1.9376
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1248.3534
Zero-point vibrational energy (Hartree): 0.15446
Internal energy at 0 K (Hartree): -460.18186
Internal energy at 298.15 K (Hartree): -460.171425
Enthalpy at 298.15 K (Hartree): -460.170481
Free energy at 298.15 K (Hartree): -460.217641
Heat capacity at 298.15 K (cal/mol K): 37.039
Atomization energy at 0 K (kcal/mol): -1822.763670349
Atomization energy at 298.15 K (kcal/mol): -1833.101881124
Atomization enthalpy at 298.15 K (kcal/mol): -1843.770789142
Atomization free energy at 298.15 K (kcal/mol): -1695.449624357