Molecule SMILES: OC1C2OC3CC3C12
Rotational constants A, B, C (GHz): 3.45857, 2.23594, 2.08205
Dipole moment mu (Debye): 1.6088
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 735.9369
Zero-point vibrational energy (Hartree): 0.131846
Internal energy at 0 K (Hartree): -383.688955
Internal energy at 298.15 K (Hartree): -383.682644
Enthalpy at 298.15 K (Hartree): -383.6817
Free energy at 298.15 K (Hartree): -383.719043
Heat capacity at 298.15 K (cal/mol K): 25.769
Atomization energy at 0 K (kcal/mol): -1554.3278703291
Atomization energy at 298.15 K (kcal/mol): -1564.588269988
Atomization enthalpy at 298.15 K (kcal/mol): -1573.4788175
Atomization free energy at 298.15 K (kcal/mol): -1446.195519449