Molecule SMILES: CC1C2OC(=O)C(=O)C12
Rotational constants A, B, C (GHz): 2.48241, 1.64142, 1.36181
Dipole moment mu (Debye): 5.3519
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 982.7407
Zero-point vibrational energy (Hartree): 0.112264
Internal energy at 0 K (Hartree): -457.796606
Internal energy at 298.15 K (Hartree): -457.788938
Enthalpy at 298.15 K (Hartree): -457.787994
Free energy at 298.15 K (Hartree): -457.829016
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1581.6985578911
Atomization energy at 298.15 K (kcal/mol): -1590.218875093
Atomization enthalpy at 298.15 K (kcal/mol): -1598.5157990911
Atomization free energy at 298.15 K (kcal/mol): -1479.0111026041