Molecule SMILES: CCC(O)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.69625, 1.01366, 0.80633
Dipole moment mu (Debye): 2.5767
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1476.8686
Zero-point vibrational energy (Hartree): 0.178789
Internal energy at 0 K (Hartree): -461.387218
Internal energy at 298.15 K (Hartree): -461.376351
Enthalpy at 298.15 K (Hartree): -461.375407
Free energy at 298.15 K (Hartree): -461.423582
Heat capacity at 298.15 K (cal/mol K): 39.103
Atomization energy at 0 K (kcal/mol): -1951.2850436571
Atomization energy at 298.15 K (kcal/mol): -1963.1292760321
Atomization enthalpy at 298.15 K (kcal/mol): -1974.98417606
Atomization free energy at 298.15 K (kcal/mol): -1810.9658736401