Molecule SMILES: CC(C)(COC)OC
Rotational constants A, B, C (GHz): 3.95671, 1.09255, 1.07257
Dipole moment mu (Debye): 0.1254
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1260.786
Zero-point vibrational energy (Hartree): 0.196307
Internal energy at 0 K (Hartree): -387.32571
Internal energy at 298.15 K (Hartree): -387.315016
Enthalpy at 298.15 K (Hartree): -387.314071
Free energy at 298.15 K (Hartree): -387.361291
Heat capacity at 298.15 K (cal/mol K): 37.644
Atomization energy at 0 K (kcal/mol): -1952.8695038821
Atomization energy at 298.15 K (kcal/mol): -1965.7108480581
Atomization enthalpy at 298.15 K (kcal/mol): -1978.158744091
Atomization free energy at 298.15 K (kcal/mol): -1808.071174623