Molecule SMILES: CC(O)C(O)C1OC1C
Rotational constants A, B, C (GHz): 2.58233, 1.10446, 0.92105
Dipole moment mu (Debye): 0.9378
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1361.151
Zero-point vibrational energy (Hartree): 0.179701
Internal energy at 0 K (Hartree): -461.341909
Internal energy at 298.15 K (Hartree): -461.331493
Enthalpy at 298.15 K (Hartree): -461.330548
Free energy at 298.15 K (Hartree): -461.377557
Heat capacity at 298.15 K (cal/mol K): 38.199
Atomization energy at 0 K (kcal/mol): -1922.8532383761
Atomization energy at 298.15 K (kcal/mol): -1934.98047731
Atomization enthalpy at 298.15 K (kcal/mol): -1946.834749829
Atomization free energy at 298.15 K (kcal/mol): -1782.0847719151