Molecule SMILES: OC12CCC1OCOC2
Rotational constants A, B, C (GHz): 2.39003, 1.75445, 1.39218
Dipole moment mu (Debye): 2.6426
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1002.6006
Zero-point vibrational energy (Hartree): 0.160653
Internal energy at 0 K (Hartree): -460.145558
Internal energy at 298.15 K (Hartree): -460.137817
Enthalpy at 298.15 K (Hartree): -460.136873
Free energy at 298.15 K (Hartree): -460.177372
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1799.9838386311
Atomization energy at 298.15 K (kcal/mol): -1812.0125586521
Atomization enthalpy at 298.15 K (kcal/mol): -1822.68146667
Atomization free energy at 298.15 K (kcal/mol): -1670.1804644361