Molecule SMILES: CC1(COC1)COC
Rotational constants A, B, C (GHz): 3.67384, 1.28026, 1.15117
Dipole moment mu (Debye): 2.0683
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1135.0772
Zero-point vibrational energy (Hartree): 0.175463
Internal energy at 0 K (Hartree): -386.108489
Internal energy at 298.15 K (Hartree): -386.099345
Enthalpy at 298.15 K (Hartree): -386.098401
Free energy at 298.15 K (Hartree): -386.142701
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1816.9039913071
Atomization energy at 298.15 K (kcal/mol): -1828.940868945
Atomization enthalpy at 298.15 K (kcal/mol): -1840.203400477
Atomization free energy at 298.15 K (kcal/mol): -1684.6175639991