Molecule SMILES: CC1COC11COC1C
Rotational constants A, B, C (GHz): 2.36057, 1.31548, 1.29613
Dipole moment mu (Debye): 2.4688
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1165.3568
Zero-point vibrational energy (Hartree): 0.181239
Internal energy at 0 K (Hartree): -424.197013
Internal energy at 298.15 K (Hartree): -424.18779
Enthalpy at 298.15 K (Hartree): -424.186846
Free energy at 298.15 K (Hartree): -424.231293
Heat capacity at 298.15 K (cal/mol K): 34.273
Atomization energy at 0 K (kcal/mol): -1968.6055470751
Atomization energy at 298.15 K (kcal/mol): -1981.482031755
Atomization enthalpy at 298.15 K (kcal/mol): -1993.336931783
Atomization free energy at 298.15 K (kcal/mol): -1827.234671974