Molecule SMILES: OCC12CC1CC1OC21
Rotational constants A, B, C (GHz): 3.01011, 1.38532, 1.18018
Dipole moment mu (Debye): 1.9545
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1098.1786
Zero-point vibrational energy (Hartree): 0.160187
Internal energy at 0 K (Hartree): -422.997587
Internal energy at 298.15 K (Hartree): -422.98974
Enthalpy at 298.15 K (Hartree): -422.988796
Free energy at 298.15 K (Hartree): -423.029888
Heat capacity at 298.15 K (cal/mol K): 31.076
Atomization energy at 0 K (kcal/mol): -1843.8065571551
Atomization energy at 298.15 K (kcal/mol): -1855.769388731
Atomization enthalpy at 298.15 K (kcal/mol): -1866.438296749
Atomization free energy at 298.15 K (kcal/mol): -1714.5648035151