Molecule SMILES: C1CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.62739, 3.16869, 1.77308
Dipole moment mu (Debye): 4.5164
Isotropic polarizability alpha (Bohr^3): 53.99
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1434
Electronic spatial extent r2 (Bohr^2): 677.7872
Zero-point vibrational energy (Hartree): 0.101832
Internal energy at 0 K (Hartree): -344.494043
Internal energy at 298.15 K (Hartree): -344.487816
Enthalpy at 298.15 K (Hartree): -344.486872
Free energy at 298.15 K (Hartree): -344.524385
Heat capacity at 298.15 K (cal/mol K): 22.671
Atomization energy at 0 K (kcal/mol): -1336.209506983
Atomization energy at 298.15 K (kcal/mol): -1343.8563316571
Atomization enthalpy at 298.15 K (kcal/mol): -1350.968518663
Atomization free energy at 298.15 K (kcal/mol): -1250.734623566