Molecule SMILES: OC1CC2(CCO2)C1
Rotational constants A, B, C (GHz): 5.63339, 1.24128, 1.2312
Dipole moment mu (Debye): 1.3656
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1035.2144
Zero-point vibrational energy (Hartree): 0.153522
Internal energy at 0 K (Hartree): -384.909038
Internal energy at 298.15 K (Hartree): -384.90132
Enthalpy at 298.15 K (Hartree): -384.900376
Free energy at 298.15 K (Hartree): -384.941493
Heat capacity at 298.15 K (cal/mol K): 29.186
Atomization energy at 0 K (kcal/mol): -1692.0893136621
Atomization energy at 298.15 K (kcal/mol): -1703.2439136461
Atomization enthalpy at 298.15 K (kcal/mol): -1713.320453168
Atomization free energy at 298.15 K (kcal/mol): -1572.071314813