Molecule SMILES: CC(C)(C=O)OCC=O
Rotational constants A, B, C (GHz): 3.7558, 0.74824, 0.72518
Dipole moment mu (Debye): 1.2105
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1589.293
Zero-point vibrational energy (Hartree): 0.152758
Internal energy at 0 K (Hartree): -460.170347
Internal energy at 298.15 K (Hartree): -460.159289
Enthalpy at 298.15 K (Hartree): -460.158344
Free energy at 298.15 K (Hartree): -460.209685
Heat capacity at 298.15 K (cal/mol K): 37.13
Atomization energy at 0 K (kcal/mol): -1815.5391592321
Atomization energy at 298.15 K (kcal/mol): -1825.4864319
Atomization enthalpy at 298.15 K (kcal/mol): -1836.154712409
Atomization free energy at 298.15 K (kcal/mol): -1690.457162753