Molecule SMILES: CCC(=O)C(CO)CO
Rotational constants A, B, C (GHz): 2.8034, 0.88257, 0.75465
Dipole moment mu (Debye): 1.8442
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1576.5545
Zero-point vibrational energy (Hartree): 0.179857
Internal energy at 0 K (Hartree): -461.37647
Internal energy at 298.15 K (Hartree): -461.365528
Enthalpy at 298.15 K (Hartree): -461.364583
Free energy at 298.15 K (Hartree): -461.413514
Heat capacity at 298.15 K (cal/mol K): 38.384
Atomization energy at 0 K (kcal/mol): -1944.5405769251
Atomization energy at 298.15 K (kcal/mol): -1956.337746125
Atomization enthalpy at 298.15 K (kcal/mol): -1968.192018644
Atomization free energy at 298.15 K (kcal/mol): -1804.6481130281