Molecule SMILES: CC1OCCOC2CC12
Rotational constants A, B, C (GHz): 2.15058, 1.90413, 1.3036
Dipole moment mu (Debye): 0.3501
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1059.974
Zero-point vibrational energy (Hartree): 0.184175
Internal energy at 0 K (Hartree): -424.202216
Internal energy at 298.15 K (Hartree): -424.194191
Enthalpy at 298.15 K (Hartree): -424.193246
Free energy at 298.15 K (Hartree): -424.234251
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1971.8704764021
Atomization energy at 298.15 K (kcal/mol): -1985.4987168641
Atomization enthalpy at 298.15 K (kcal/mol): -1997.352989383
Atomization free energy at 298.15 K (kcal/mol): -1829.090843596