Molecule SMILES: OC1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.18699, 2.2688, 1.87878
Dipole moment mu (Debye): 2.5181
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 789.554
Zero-point vibrational energy (Hartree): 0.156887
Internal energy at 0 K (Hartree): -384.932823
Internal energy at 298.15 K (Hartree): -384.926354
Enthalpy at 298.15 K (Hartree): -384.92541
Free energy at 298.15 K (Hartree): -384.963085
Heat capacity at 298.15 K (cal/mol K): 26.694
Atomization energy at 0 K (kcal/mol): -1707.014615227
Atomization energy at 298.15 K (kcal/mol): -1718.9529739521
Atomization enthalpy at 298.15 K (kcal/mol): -1729.029513474
Atomization free energy at 298.15 K (kcal/mol): -1585.6204891411