Molecule SMILES: CCC(CO)C(=O)CO
Rotational constants A, B, C (GHz): 2.05637, 1.01896, 0.80906
Dipole moment mu (Debye): 2.5507
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1505.2418
Zero-point vibrational energy (Hartree): 0.179313
Internal energy at 0 K (Hartree): -461.375175
Internal energy at 298.15 K (Hartree): -461.364112
Enthalpy at 298.15 K (Hartree): -461.363168
Free energy at 298.15 K (Hartree): -461.412577
Heat capacity at 298.15 K (cal/mol K): 38.562
Atomization energy at 0 K (kcal/mol): -1943.7279527701
Atomization energy at 298.15 K (kcal/mol): -1955.449193381
Atomization enthalpy at 298.15 K (kcal/mol): -1967.304093409
Atomization free energy at 298.15 K (kcal/mol): -1804.060137095