Molecule SMILES: COC1C2CCOCC12
Rotational constants A, B, C (GHz): 2.5255, 1.42049, 1.29875
Dipole moment mu (Debye): 1.6379
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1123.6562
Zero-point vibrational energy (Hartree): 0.183887
Internal energy at 0 K (Hartree): -424.19944
Internal energy at 298.15 K (Hartree): -424.190872
Enthalpy at 298.15 K (Hartree): -424.189927
Free energy at 298.15 K (Hartree): -424.232805
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1970.1285114181
Atomization energy at 298.15 K (kcal/mol): -1983.4160144931
Atomization enthalpy at 298.15 K (kcal/mol): -1995.270287012
Atomization free energy at 298.15 K (kcal/mol): -1828.1834655821