Molecule SMILES: CC1OC2C(O)C(=O)C12
Rotational constants A, B, C (GHz): 2.23861, 1.72799, 1.3544
Dipole moment mu (Debye): 3.141
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1009.8024
Zero-point vibrational energy (Hartree): 0.134695
Internal energy at 0 K (Hartree): -458.941083
Internal energy at 298.15 K (Hartree): -458.932839
Enthalpy at 298.15 K (Hartree): -458.931894
Free energy at 298.15 K (Hartree): -458.974172
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1672.0165557701
Atomization energy at 298.15 K (kcal/mol): -1681.9525332761
Atomization enthalpy at 298.15 K (kcal/mol): -1691.4348217751
Atomization free energy at 298.15 K (kcal/mol): -1556.384217322