Molecule SMILES: CC(C)(C1(CC1)O)OC
Rotational constants A, B, C (GHz): 2.459, 1.27716, 1.17953
Dipole moment mu (Debye): 2.0929
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1230.2545
Zero-point vibrational energy (Hartree): 0.202371
Internal energy at 0 K (Hartree): -425.404901
Internal energy at 298.15 K (Hartree): -425.394334
Enthalpy at 298.15 K (Hartree): -425.39339
Free energy at 298.15 K (Hartree): -425.439804
Heat capacity at 298.15 K (cal/mol K): 40.487
Atomization energy at 0 K (kcal/mol): -2098.7145181531
Atomization energy at 298.15 K (kcal/mol): -2112.5247362251
Atomization enthalpy at 298.15 K (kcal/mol): -2125.565628263
Atomization free energy at 298.15 K (kcal/mol): -1944.3636193871