Molecule SMILES: CCC(O)C(O)CO
Rotational constants A, B, C (GHz): 4.10336, 1.07441, 0.89941
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1304.4792
Zero-point vibrational energy (Hartree): 0.174505
Internal energy at 0 K (Hartree): -423.271207
Internal energy at 298.15 K (Hartree): -423.26108
Enthalpy at 298.15 K (Hartree): -423.260135
Free energy at 298.15 K (Hartree): -423.306096
Heat capacity at 298.15 K (cal/mol K): 36.349
Atomization energy at 0 K (kcal/mol): -1782.3351480061
Atomization energy at 298.15 K (kcal/mol): -1793.754556788
Atomization enthalpy at 298.15 K (kcal/mol): -1805.016460811
Atomization free energy at 298.15 K (kcal/mol): -1650.217520619