Molecule SMILES: CC(O)CCC(O)CO
Rotational constants A, B, C (GHz): 4.08728, 0.58836, 0.53455
Dipole moment mu (Debye): 2.2855
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 2074.4338
Zero-point vibrational energy (Hartree): 0.203008
Internal energy at 0 K (Hartree): -462.560677
Internal energy at 298.15 K (Hartree): -462.549386
Enthalpy at 298.15 K (Hartree): -462.548442
Free energy at 298.15 K (Hartree): -462.59789
Heat capacity at 298.15 K (cal/mol K): 40.911
Atomization energy at 0 K (kcal/mol): -2059.7895073741
Atomization energy at 298.15 K (kcal/mol): -2073.1447814211
Atomization enthalpy at 298.15 K (kcal/mol): -2086.185673459
Atomization free energy at 298.15 K (kcal/mol): -1906.6321307261