Molecule SMILES: OCC1CC2(CC2O)C1
Rotational constants A, B, C (GHz): 2.87397, 1.03606, 0.89278
Dipole moment mu (Debye): 0.8544
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1372.3656
Zero-point vibrational energy (Hartree): 0.180746
Internal energy at 0 K (Hartree): -424.184959
Internal energy at 298.15 K (Hartree): -424.175102
Enthalpy at 298.15 K (Hartree): -424.174158
Free energy at 298.15 K (Hartree): -424.220447
Heat capacity at 298.15 K (cal/mol K): 36.256
Atomization energy at 0 K (kcal/mol): -1961.0415535891
Atomization energy at 298.15 K (kcal/mol): -1973.5201975631
Atomization enthalpy at 298.15 K (kcal/mol): -1985.375097591
Atomization free energy at 298.15 K (kcal/mol): -1820.42870936