Molecule SMILES: OC12CC(C1)C1CC2O1
Rotational constants A, B, C (GHz): 2.75026, 1.86723, 1.64178
Dipole moment mu (Debye): 2.2895
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 909.0213
Zero-point vibrational energy (Hartree): 0.162114
Internal energy at 0 K (Hartree): -422.966718
Internal energy at 298.15 K (Hartree): -422.960151
Enthalpy at 298.15 K (Hartree): -422.959207
Free energy at 298.15 K (Hartree): -422.997098
Heat capacity at 298.15 K (cal/mol K): 28.882
Atomization energy at 0 K (kcal/mol): -1824.4359818341
Atomization energy at 298.15 K (kcal/mol): -1837.20202493
Atomization enthalpy at 298.15 K (kcal/mol): -1847.870932948
Atomization free energy at 298.15 K (kcal/mol): -1693.988783405