Molecule SMILES: OC12CC1OCOCC2
Rotational constants A, B, C (GHz): 2.54547, 1.62654, 1.21888
Dipole moment mu (Debye): 2.0652
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1057.8946
Zero-point vibrational energy (Hartree): 0.160071
Internal energy at 0 K (Hartree): -460.139971
Internal energy at 298.15 K (Hartree): -460.132042
Enthalpy at 298.15 K (Hartree): -460.131098
Free energy at 298.15 K (Hartree): -460.171982
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1796.4779458481
Atomization energy at 298.15 K (kcal/mol): -1808.3886941771
Atomization enthalpy at 298.15 K (kcal/mol): -1819.0576021951
Atomization free energy at 298.15 K (kcal/mol): -1666.798190926