Molecule SMILES: COC(C)C1OC2CC12
Rotational constants A, B, C (GHz): 2.81853, 1.28653, 1.02464
Dipole moment mu (Debye): 1.9086
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1247.7221
Zero-point vibrational energy (Hartree): 0.180725
Internal energy at 0 K (Hartree): -424.168028
Internal energy at 298.15 K (Hartree): -424.158662
Enthalpy at 298.15 K (Hartree): -424.157718
Free energy at 298.15 K (Hartree): -424.202565
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1950.41719871
Atomization energy at 298.15 K (kcal/mol): -1963.203949603
Atomization enthalpy at 298.15 K (kcal/mol): -1975.058849631
Atomization free energy at 298.15 K (kcal/mol): -1809.207593422