Molecule SMILES: CC1COC2(COC2)C1
Rotational constants A, B, C (GHz): 3.79181, 1.06295, 0.97835
Dipole moment mu (Debye): 2.8122
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1297.0713
Zero-point vibrational energy (Hartree): 0.182907
Internal energy at 0 K (Hartree): -424.216033
Internal energy at 298.15 K (Hartree): -424.207344
Enthalpy at 298.15 K (Hartree): -424.2064
Free energy at 298.15 K (Hartree): -424.249919
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1980.5407682551
Atomization energy at 298.15 K (kcal/mol): -1993.752342741
Atomization enthalpy at 298.15 K (kcal/mol): -2005.607242769
Atomization free energy at 298.15 K (kcal/mol): -1838.922654608