Molecule SMILES: CC(CO)(CO)CO
Rotational constants A, B, C (GHz): 2.61639, 1.56038, 1.27677
Dipole moment mu (Debye): 2.9085
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1046.3033
Zero-point vibrational energy (Hartree): 0.174942
Internal energy at 0 K (Hartree): -423.260381
Internal energy at 298.15 K (Hartree): -423.250308
Enthalpy at 298.15 K (Hartree): -423.249364
Free energy at 298.15 K (Hartree): -423.294844
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -1775.5417355721
Atomization energy at 298.15 K (kcal/mol): -1786.99502984
Atomization enthalpy at 298.15 K (kcal/mol): -1798.257561372
Atomization free energy at 298.15 K (kcal/mol): -1643.156789351