Molecule SMILES: CC1(CC(=O)O1)C=O
Rotational constants A, B, C (GHz): 3.5641, 1.6221, 1.37627
Dipole moment mu (Debye): 3.4829
Isotropic polarizability alpha (Bohr^3): 58.15
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 903.3728
Zero-point vibrational energy (Hartree): 0.104589
Internal energy at 0 K (Hartree): -419.715147
Internal energy at 298.15 K (Hartree): -419.707385
Enthalpy at 298.15 K (Hartree): -419.706441
Free energy at 298.15 K (Hartree): -419.747773
Heat capacity at 298.15 K (cal/mol K): 27.495
Atomization energy at 0 K (kcal/mol): -1434.4303532081
Atomization energy at 298.15 K (kcal/mol): -1442.002504311
Atomization enthalpy at 298.15 K (kcal/mol): -1449.707059813
Atomization free energy at 298.15 K (kcal/mol): -1341.00555827