Molecule SMILES: CC1OC1C(C)(C)O
Rotational constants A, B, C (GHz): 3.11903, 1.5458, 1.39685
Dipole moment mu (Debye): 2.6939
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1022.7942
Zero-point vibrational energy (Hartree): 0.173846
Internal energy at 0 K (Hartree): -386.126141
Internal energy at 298.15 K (Hartree): -386.116718
Enthalpy at 298.15 K (Hartree): -386.115774
Free energy at 298.15 K (Hartree): -386.159703
Heat capacity at 298.15 K (cal/mol K): 35.355
Atomization energy at 0 K (kcal/mol): -1827.9807801751
Atomization energy at 298.15 K (kcal/mol): -1839.842582802
Atomization enthalpy at 298.15 K (kcal/mol): -1851.105114334
Atomization free energy at 298.15 K (kcal/mol): -1695.286472017