Molecule SMILES: OCCC1CC2OCC12
Rotational constants A, B, C (GHz): 3.74378, 0.85591, 0.80326
Dipole moment mu (Debye): 2.4971
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1487.6914
Zero-point vibrational energy (Hartree): 0.182676
Internal energy at 0 K (Hartree): -424.180486
Internal energy at 298.15 K (Hartree): -424.171478
Enthalpy at 298.15 K (Hartree): -424.170534
Free energy at 298.15 K (Hartree): -424.215317
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1958.234705832
Atomization energy at 298.15 K (kcal/mol): -1971.246104947
Atomization enthalpy at 298.15 K (kcal/mol): -1983.101004975
Atomization free energy at 298.15 K (kcal/mol): -1817.2095881901