Molecule SMILES: CC12COC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.23261, 1.69708, 1.33632
Dipole moment mu (Debye): 2.7684
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1021.7525
Zero-point vibrational energy (Hartree): 0.133774
Internal energy at 0 K (Hartree): -458.932081
Internal energy at 298.15 K (Hartree): -458.923329
Enthalpy at 298.15 K (Hartree): -458.922384
Free energy at 298.15 K (Hartree): -458.96558
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1666.3677197521
Atomization energy at 298.15 K (kcal/mol): -1675.9849226861
Atomization enthalpy at 298.15 K (kcal/mol): -1685.467211185
Atomization free energy at 298.15 K (kcal/mol): -1550.992659994