Molecule SMILES: CCC(CO)C(O)CO
Rotational constants A, B, C (GHz): 2.46111, 0.88039, 0.75898
Dipole moment mu (Debye): 2.2993
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1597.9289
Zero-point vibrational energy (Hartree): 0.203513
Internal energy at 0 K (Hartree): -462.549714
Internal energy at 298.15 K (Hartree): -462.538382
Enthalpy at 298.15 K (Hartree): -462.537438
Free energy at 298.15 K (Hartree): -462.58648
Heat capacity at 298.15 K (cal/mol K): 40.854
Atomization energy at 0 K (kcal/mol): -2052.9101262071
Atomization energy at 298.15 K (kcal/mol): -2066.239672385
Atomization enthalpy at 298.15 K (kcal/mol): -2079.2805644231
Atomization free energy at 298.15 K (kcal/mol): -1899.472253036