Molecule SMILES: CC1(O)C(O)C1(O)C=O
Rotational constants A, B, C (GHz): 2.19705, 1.42926, 1.17184
Dipole moment mu (Debye): 2.0797
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1115.2995
Zero-point vibrational energy (Hartree): 0.131764
Internal energy at 0 K (Hartree): -496.086187
Internal energy at 298.15 K (Hartree): -496.076537
Enthalpy at 298.15 K (Hartree): -496.075593
Free energy at 298.15 K (Hartree): -496.120081
Heat capacity at 298.15 K (cal/mol K): 35.826
Atomization energy at 0 K (kcal/mol): -1626.3947689431
Atomization energy at 298.15 K (kcal/mol): -1635.447841286
Atomization enthalpy at 298.15 K (kcal/mol): -1644.930757294
Atomization free energy at 298.15 K (kcal/mol): -1511.0115515681