Molecule SMILES: CC(CO)OC=O
Rotational constants A, B, C (GHz): 4.64037, 1.55131, 1.32581
Dipole moment mu (Debye): 3.2115
Isotropic polarizability alpha (Bohr^3): 55.07
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 906.6144
Zero-point vibrational energy (Hartree): 0.122964
Internal energy at 0 K (Hartree): -382.812383
Internal energy at 298.15 K (Hartree): -382.804246
Enthalpy at 298.15 K (Hartree): -382.803302
Free energy at 298.15 K (Hartree): -382.845631
Heat capacity at 298.15 K (cal/mol K): 27.628
Atomization energy at 0 K (kcal/mol): -1398.9522493661
Atomization energy at 298.15 K (kcal/mol): -1407.177009829
Atomization enthalpy at 298.15 K (kcal/mol): -1415.475188845
Atomization free energy at 298.15 K (kcal/mol): -1301.6739216591