Molecule SMILES: CC(C)COC(C)(C)C
Rotational constants A, B, C (GHz): 2.83299, 0.80903, 0.75169
Dipole moment mu (Debye): 0.9513
Isotropic polarizability alpha (Bohr^3): 93.27
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1751.3499
Zero-point vibrational energy (Hartree): 0.247708
Internal energy at 0 K (Hartree): -390.707904
Internal energy at 298.15 K (Hartree): -390.695675
Enthalpy at 298.15 K (Hartree): -390.694731
Free energy at 298.15 K (Hartree): -390.746121
Heat capacity at 298.15 K (cal/mol K): 44.992
Atomization energy at 0 K (kcal/mol): -2424.842240615
Atomization energy at 298.15 K (kcal/mol): -2441.1643772141
Atomization enthalpy at 298.15 K (kcal/mol): -2456.577253272
Atomization free energy at 298.15 K (kcal/mol): -2246.0850068031