Molecule SMILES: CC(CCO)(CO)CO
Rotational constants A, B, C (GHz): 2.42577, 0.9136, 0.8204
Dipole moment mu (Debye): 1.9912
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1519.9274
Zero-point vibrational energy (Hartree): 0.203621
Internal energy at 0 K (Hartree): -462.546368
Internal energy at 298.15 K (Hartree): -462.535136
Enthalpy at 298.15 K (Hartree): -462.534192
Free energy at 298.15 K (Hartree): -462.582565
Heat capacity at 298.15 K (cal/mol K): 41.19
Atomization energy at 0 K (kcal/mol): -2050.8104810931
Atomization energy at 298.15 K (kcal/mol): -2064.202778171
Atomization enthalpy at 298.15 K (kcal/mol): -2077.243670209
Atomization free energy at 298.15 K (kcal/mol): -1897.015555301