Molecule SMILES: CC12OC3C(OC13)C2O
Rotational constants A, B, C (GHz): 2.32014, 2.21964, 1.57368
Dipole moment mu (Debye): 1.2476
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 893.1862
Zero-point vibrational energy (Hartree): 0.136205
Internal energy at 0 K (Hartree): -458.91009
Internal energy at 298.15 K (Hartree): -458.903019
Enthalpy at 298.15 K (Hartree): -458.902075
Free energy at 298.15 K (Hartree): -458.941179
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1652.5681693331
Atomization energy at 298.15 K (kcal/mol): -1663.240214896
Atomization enthalpy at 298.15 K (kcal/mol): -1672.7231309041
Atomization free energy at 298.15 K (kcal/mol): -1535.680812885