Molecule SMILES: OC1CC2(O)CC2C1O
Rotational constants A, B, C (GHz): 2.82586, 1.41009, 1.19159
Dipole moment mu (Debye): 1.1656
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1084.8993
Zero-point vibrational energy (Hartree): 0.159568
Internal energy at 0 K (Hartree): -460.151974
Internal energy at 298.15 K (Hartree): -460.143605
Enthalpy at 298.15 K (Hartree): -460.142661
Free energy at 298.15 K (Hartree): -460.184272
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1804.0099363751
Atomization energy at 298.15 K (kcal/mol): -1815.644580744
Atomization enthalpy at 298.15 K (kcal/mol): -1826.313488762
Atomization free energy at 298.15 K (kcal/mol): -1674.510276536