Molecule SMILES: CCC(O)C(O)C(C)O
Rotational constants A, B, C (GHz): 2.90806, 0.88632, 0.81628
Dipole moment mu (Debye): 1.7203
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1561.6278
Zero-point vibrational energy (Hartree): 0.202446
Internal energy at 0 K (Hartree): -462.565975
Internal energy at 298.15 K (Hartree): -462.554515
Enthalpy at 298.15 K (Hartree): -462.553571
Free energy at 298.15 K (Hartree): -462.60243
Heat capacity at 298.15 K (cal/mol K): 41.912
Atomization energy at 0 K (kcal/mol): -2063.1140500561
Atomization energy at 298.15 K (kcal/mol): -2076.363275082
Atomization enthalpy at 298.15 K (kcal/mol): -2089.40416712
Atomization free energy at 298.15 K (kcal/mol): -1909.4810215861