Molecule SMILES: CC1CC(=O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.23649, 1.65195, 1.13739
Dipole moment mu (Debye): 3.0861
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0982
HOMO-LUMO gap (Hartree): 0.1439
Electronic spatial extent r2 (Bohr^2): 1084.6716
Zero-point vibrational energy (Hartree): 0.134366
Internal energy at 0 K (Hartree): -458.99868
Internal energy at 298.15 K (Hartree): -458.989991
Enthalpy at 298.15 K (Hartree): -458.989047
Free energy at 298.15 K (Hartree): -459.032033
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1708.1591916431
Atomization energy at 298.15 K (kcal/mol): -1717.815927644
Atomization enthalpy at 298.15 K (kcal/mol): -1727.2988436521
Atomization free energy at 298.15 K (kcal/mol): -1592.692515571