Molecule SMILES: CC(C)(COC)COC
Rotational constants A, B, C (GHz): 3.61203, 0.72871, 0.71018
Dipole moment mu (Debye): 1.9137
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1771.1383
Zero-point vibrational energy (Hartree): 0.224922
Internal energy at 0 K (Hartree): -426.61138
Internal energy at 298.15 K (Hartree): -426.599368
Enthalpy at 298.15 K (Hartree): -426.598424
Free energy at 298.15 K (Hartree): -426.648867
Heat capacity at 298.15 K (cal/mol K): 42.185
Atomization energy at 0 K (kcal/mol): -2227.9393290501
Atomization energy at 298.15 K (kcal/mol): -2242.6199021051
Atomization enthalpy at 298.15 K (kcal/mol): -2256.846786153
Atomization free energy at 298.15 K (kcal/mol): -2061.8389517681