Molecule SMILES: O=C1CCC2CCC1O2
Rotational constants A, B, C (GHz): 2.60853, 1.7353, 1.40713
Dipole moment mu (Debye): 3.4065
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 988.524
Zero-point vibrational energy (Hartree): 0.162416
Internal energy at 0 K (Hartree): -423.068058
Internal energy at 298.15 K (Hartree): -423.060793
Enthalpy at 298.15 K (Hartree): -423.059849
Free energy at 298.15 K (Hartree): -423.099811
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1888.0277438941
Atomization energy at 298.15 K (kcal/mol): -1900.355785708
Atomization enthalpy at 298.15 K (kcal/mol): -1911.024693726
Atomization free energy at 298.15 K (kcal/mol): -1758.442115322