Molecule SMILES: CC1CCC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.79047, 1.4053, 0.97515
Dipole moment mu (Debye): 5.9047
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1180.793
Zero-point vibrational energy (Hartree): 0.135261
Internal energy at 0 K (Hartree): -459.019884
Internal energy at 298.15 K (Hartree): -459.011437
Enthalpy at 298.15 K (Hartree): -459.010493
Free energy at 298.15 K (Hartree): -459.053809
Heat capacity at 298.15 K (cal/mol K): 31.049
Atomization energy at 0 K (kcal/mol): -1721.4648924791
Atomization energy at 298.15 K (kcal/mol): -1731.273485658
Atomization enthalpy at 298.15 K (kcal/mol): -1740.7564016661
Atomization free energy at 298.15 K (kcal/mol): -1606.357151555