Molecule SMILES: CCC(O)C(O)COC
Rotational constants A, B, C (GHz): 3.82859, 0.71964, 0.63438
Dipole moment mu (Debye): 1.5424
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1835.3431
Zero-point vibrational energy (Hartree): 0.202562
Internal energy at 0 K (Hartree): -462.552021
Internal energy at 298.15 K (Hartree): -462.540525
Enthalpy at 298.15 K (Hartree): -462.539581
Free energy at 298.15 K (Hartree): -462.589145
Heat capacity at 298.15 K (cal/mol K): 40.753
Atomization energy at 0 K (kcal/mol): -2054.3577894701
Atomization energy at 298.15 K (kcal/mol): -2067.5844241721
Atomization enthalpy at 298.15 K (kcal/mol): -2080.6253162101
Atomization free energy at 298.15 K (kcal/mol): -1901.144564521