Molecule SMILES: OCC12CC(C1)COC2
Rotational constants A, B, C (GHz): 3.02992, 1.35889, 1.17191
Dipole moment mu (Debye): 2.5127
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1129.6983
Zero-point vibrational energy (Hartree): 0.184229
Internal energy at 0 K (Hartree): -424.208642
Internal energy at 298.15 K (Hartree): -424.200394
Enthalpy at 298.15 K (Hartree): -424.19945
Free energy at 298.15 K (Hartree): -424.241239
Heat capacity at 298.15 K (cal/mol K): 32.492
Atomization energy at 0 K (kcal/mol): -1975.9028492361
Atomization energy at 298.15 K (kcal/mol): -1989.3911551911
Atomization enthalpy at 298.15 K (kcal/mol): -2001.246055219
Atomization free energy at 298.15 K (kcal/mol): -1833.475876488