Molecule SMILES: COC1CC(C)OC1=O
Rotational constants A, B, C (GHz): 2.3147, 1.48495, 1.15909
Dipole moment mu (Debye): 3.3579
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1148.2103
Zero-point vibrational energy (Hartree): 0.158745
Internal energy at 0 K (Hartree): -460.203851
Internal energy at 298.15 K (Hartree): -460.194799
Enthalpy at 298.15 K (Hartree): -460.193854
Free energy at 298.15 K (Hartree): -460.237843
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1836.5632207681
Atomization energy at 298.15 K (kcal/mol): -1847.7692764901
Atomization enthalpy at 298.15 K (kcal/mol): -1858.437556999
Atomization free energy at 298.15 K (kcal/mol): -1708.1265611751