Molecule SMILES: OCC1CC2COCC12
Rotational constants A, B, C (GHz): 2.9645, 1.22444, 1.10081
Dipole moment mu (Debye): 0.8092
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1195.2325
Zero-point vibrational energy (Hartree): 0.184598
Internal energy at 0 K (Hartree): -424.212431
Internal energy at 298.15 K (Hartree): -424.204086
Enthalpy at 298.15 K (Hartree): -424.203142
Free energy at 298.15 K (Hartree): -424.245741
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1978.2804808371
Atomization energy at 298.15 K (kcal/mol): -1991.7079184191
Atomization enthalpy at 298.15 K (kcal/mol): -2003.562818447
Atomization free energy at 298.15 K (kcal/mol): -1836.300922006