Molecule SMILES: CC(C)OC1C(C)C1O
Rotational constants A, B, C (GHz): 2.64253, 1.06547, 0.91615
Dipole moment mu (Debye): 2.2405
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1423.9672
Zero-point vibrational energy (Hartree): 0.202395
Internal energy at 0 K (Hartree): -425.406569
Internal energy at 298.15 K (Hartree): -425.395629
Enthalpy at 298.15 K (Hartree): -425.394685
Free energy at 298.15 K (Hartree): -425.443332
Heat capacity at 298.15 K (cal/mol K): 39.804
Atomization energy at 0 K (kcal/mol): -2099.7612031651
Atomization energy at 298.15 K (kcal/mol): -2113.33736038
Atomization enthalpy at 298.15 K (kcal/mol): -2126.378252418
Atomization free energy at 298.15 K (kcal/mol): -1946.577471139