Molecule SMILES: OCC1CC2(CCO2)C1
Rotational constants A, B, C (GHz): 4.83772, 0.81732, 0.8053
Dipole moment mu (Debye): 1.2584
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1499.406
Zero-point vibrational energy (Hartree): 0.182055
Internal energy at 0 K (Hartree): -424.193888
Internal energy at 298.15 K (Hartree): -424.184749
Enthalpy at 298.15 K (Hartree): -424.183805
Free energy at 298.15 K (Hartree): -424.228562
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1966.6445814501
Atomization energy at 298.15 K (kcal/mol): -1979.573776886
Atomization enthalpy at 298.15 K (kcal/mol): -1991.428676914
Atomization free energy at 298.15 K (kcal/mol): -1825.5209448951