Molecule SMILES: CC(=O)CC(CO)CO
Rotational constants A, B, C (GHz): 1.93415, 1.00834, 0.74884
Dipole moment mu (Debye): 1.394
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1574.8891
Zero-point vibrational energy (Hartree): 0.178972
Internal energy at 0 K (Hartree): -461.375707
Internal energy at 298.15 K (Hartree): -461.364489
Enthalpy at 298.15 K (Hartree): -461.363545
Free energy at 298.15 K (Hartree): -461.413269
Heat capacity at 298.15 K (cal/mol K): 39.055
Atomization energy at 0 K (kcal/mol): -1944.0617875581
Atomization energy at 298.15 K (kcal/mol): -1955.6857642741
Atomization enthalpy at 298.15 K (kcal/mol): -1967.540664302
Atomization free energy at 298.15 K (kcal/mol): -1804.4943733231