Molecule SMILES: CC12C(O)C1C(O)C2O
Rotational constants A, B, C (GHz): 2.30509, 1.56759, 1.4477
Dipole moment mu (Debye): 1.8755
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1032.5872
Zero-point vibrational energy (Hartree): 0.159226
Internal energy at 0 K (Hartree): -460.133913
Internal energy at 298.15 K (Hartree): -460.125333
Enthalpy at 298.15 K (Hartree): -460.124389
Free energy at 298.15 K (Hartree): -460.16637
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1792.6764963261
Atomization energy at 298.15 K (kcal/mol): -1804.178736296
Atomization enthalpy at 298.15 K (kcal/mol): -1814.847644314
Atomization free energy at 298.15 K (kcal/mol): -1663.276610418