Molecule SMILES: CC(CO)OC(=O)C=O
Rotational constants A, B, C (GHz): 2.50155, 1.06307, 0.83735
Dipole moment mu (Debye): 1.2274
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1373.1993
Zero-point vibrational energy (Hartree): 0.132526
Internal energy at 0 K (Hartree): -496.128823
Internal energy at 298.15 K (Hartree): -496.118849
Enthalpy at 298.15 K (Hartree): -496.117905
Free energy at 298.15 K (Hartree): -496.164879
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -1653.1492426671
Atomization energy at 298.15 K (kcal/mol): -1661.999002094
Atomization enthalpy at 298.15 K (kcal/mol): -1671.481918102
Atomization free energy at 298.15 K (kcal/mol): -1539.12269975