Molecule SMILES: CC12OC1CC21CC1O
Rotational constants A, B, C (GHz): 2.64192, 1.51705, 1.19332
Dipole moment mu (Debye): 2.5664
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1090.2639
Zero-point vibrational energy (Hartree): 0.157269
Internal energy at 0 K (Hartree): -422.968232
Internal energy at 298.15 K (Hartree): -422.959565
Enthalpy at 298.15 K (Hartree): -422.958621
Free energy at 298.15 K (Hartree): -423.001139
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1825.3860304601
Atomization energy at 298.15 K (kcal/mol): -1836.834304656
Atomization enthalpy at 298.15 K (kcal/mol): -1847.503212674
Atomization free energy at 298.15 K (kcal/mol): -1696.5245472741