Molecule SMILES: CC(O)(COC=O)C=O
Rotational constants A, B, C (GHz): 3.15502, 0.87795, 0.81662
Dipole moment mu (Debye): 1.3392
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1414.8669
Zero-point vibrational energy (Hartree): 0.131094
Internal energy at 0 K (Hartree): -496.125326
Internal energy at 298.15 K (Hartree): -496.11504
Enthalpy at 298.15 K (Hartree): -496.114095
Free energy at 298.15 K (Hartree): -496.162029
Heat capacity at 298.15 K (cal/mol K): 35.058
Atomization energy at 0 K (kcal/mol): -1650.9548436941
Atomization energy at 298.15 K (kcal/mol): -1659.608820313
Atomization enthalpy at 298.15 K (kcal/mol): -1669.091108812
Atomization free energy at 298.15 K (kcal/mol): -1537.3342991