Molecule SMILES: CC1CC(=O)CC(=O)O1
Rotational constants A, B, C (GHz): 1.95493, 1.71782, 0.97377
Dipole moment mu (Debye): 3.9193
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1181.9438
Zero-point vibrational energy (Hartree): 0.134967
Internal energy at 0 K (Hartree): -459.03261
Internal energy at 298.15 K (Hartree): -459.024251
Enthalpy at 298.15 K (Hartree): -459.023307
Free energy at 298.15 K (Hartree): -459.065968
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1729.4505720131
Atomization energy at 298.15 K (kcal/mol): -1739.314385984
Atomization enthalpy at 298.15 K (kcal/mol): -1748.797301992
Atomization free energy at 298.15 K (kcal/mol): -1613.987033486