Molecule SMILES: COCC1OC(C)C1C
Rotational constants A, B, C (GHz): 3.18528, 0.92147, 0.82428
Dipole moment mu (Debye): 1.2957
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1525.4581
Zero-point vibrational energy (Hartree): 0.20377
Internal energy at 0 K (Hartree): -425.404472
Internal energy at 298.15 K (Hartree): -425.393929
Enthalpy at 298.15 K (Hartree): -425.392984
Free energy at 298.15 K (Hartree): -425.440888
Heat capacity at 298.15 K (cal/mol K): 37.745
Atomization energy at 0 K (kcal/mol): -2098.4453167921
Atomization energy at 298.15 K (kcal/mol): -2112.27059508
Atomization enthalpy at 298.15 K (kcal/mol): -2125.310859609
Atomization free energy at 298.15 K (kcal/mol): -1945.043839143