Molecule SMILES: CC(C)OC1CC1CO
Rotational constants A, B, C (GHz): 3.19307, 0.79422, 0.72335
Dipole moment mu (Debye): 1.2642
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1682.8163
Zero-point vibrational energy (Hartree): 0.202755
Internal energy at 0 K (Hartree): -425.402082
Internal energy at 298.15 K (Hartree): -425.391187
Enthalpy at 298.15 K (Hartree): -425.390243
Free energy at 298.15 K (Hartree): -425.438998
Heat capacity at 298.15 K (cal/mol K): 39.414
Atomization energy at 0 K (kcal/mol): -2096.9455702821
Atomization energy at 298.15 K (kcal/mol): -2110.549965402
Atomization enthalpy at 298.15 K (kcal/mol): -2123.59085744
Atomization free energy at 298.15 K (kcal/mol): -1943.8578471331