Molecule SMILES: OC1C2CC2C(O)C1O
Rotational constants A, B, C (GHz): 2.40977, 1.75479, 1.41598
Dipole moment mu (Debye): 1.4217
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 986.2391
Zero-point vibrational energy (Hartree): 0.161254
Internal energy at 0 K (Hartree): -460.151621
Internal energy at 298.15 K (Hartree): -460.143817
Enthalpy at 298.15 K (Hartree): -460.142873
Free energy at 298.15 K (Hartree): -460.183569
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1803.7884256981
Atomization energy at 298.15 K (kcal/mol): -1815.777612652
Atomization enthalpy at 298.15 K (kcal/mol): -1826.44652067
Atomization free energy at 298.15 K (kcal/mol): -1674.069137709