Molecule SMILES: CC(CO)COC=O
Rotational constants A, B, C (GHz): 6.40169, 0.81801, 0.76376
Dipole moment mu (Debye): 5.01
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1438.2058
Zero-point vibrational energy (Hartree): 0.15114
Internal energy at 0 K (Hartree): -422.093923
Internal energy at 298.15 K (Hartree): -422.084241
Enthalpy at 298.15 K (Hartree): -422.083297
Free energy at 298.15 K (Hartree): -422.129667
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -1671.4304623641
Atomization energy at 298.15 K (kcal/mol): -1681.352007163
Atomization enthalpy at 298.15 K (kcal/mol): -1691.428546685
Atomization free energy at 298.15 K (kcal/mol): -1553.220316944