Molecule SMILES: CC1CCC(O)C(=O)O1
Rotational constants A, B, C (GHz): 2.8683, 1.32269, 0.97837
Dipole moment mu (Debye): 4.0715
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1218.3853
Zero-point vibrational energy (Hartree): 0.15965
Internal energy at 0 K (Hartree): -460.214959
Internal energy at 298.15 K (Hartree): -460.206215
Enthalpy at 298.15 K (Hartree): -460.205271
Free energy at 298.15 K (Hartree): -460.248548
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1843.5335907401
Atomization energy at 298.15 K (kcal/mol): -1854.932919234
Atomization enthalpy at 298.15 K (kcal/mol): -1865.6018272521
Atomization free energy at 298.15 K (kcal/mol): -1714.8440450201