Molecule SMILES: CC1(O)C2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.32104, 1.81298, 1.18038
Dipole moment mu (Debye): 3.5231
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1036.4969
Zero-point vibrational energy (Hartree): 0.133548
Internal energy at 0 K (Hartree): -458.914396
Internal energy at 298.15 K (Hartree): -458.905823
Enthalpy at 298.15 K (Hartree): -458.904879
Free energy at 298.15 K (Hartree): -458.946832
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1655.2702230871
Atomization energy at 298.15 K (kcal/mol): -1664.9997501321
Atomization enthalpy at 298.15 K (kcal/mol): -1674.48266614
Atomization free energy at 298.15 K (kcal/mol): -1539.228121262