Molecule SMILES: CC(CO)OC(C)C=O
Rotational constants A, B, C (GHz): 2.86164, 0.80293, 0.79107
Dipole moment mu (Debye): 2.2747
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1577.2439
Zero-point vibrational energy (Hartree): 0.178028
Internal energy at 0 K (Hartree): -461.363529
Internal energy at 298.15 K (Hartree): -461.352453
Enthalpy at 298.15 K (Hartree): -461.351509
Free energy at 298.15 K (Hartree): -461.401074
Heat capacity at 298.15 K (cal/mol K): 38.606
Atomization energy at 0 K (kcal/mol): -1936.4199829561
Atomization energy at 298.15 K (kcal/mol): -1948.13306595
Atomization enthalpy at 298.15 K (kcal/mol): -1959.987965978
Atomization free energy at 298.15 K (kcal/mol): -1796.841901068