Molecule SMILES: O=C1CCC2CCC2O1
Rotational constants A, B, C (GHz): 3.35532, 1.36897, 1.07684
Dipole moment mu (Debye): 4.5001
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1129.4818
Zero-point vibrational energy (Hartree): 0.161622
Internal energy at 0 K (Hartree): -423.065755
Internal energy at 298.15 K (Hartree): -423.05819
Enthalpy at 298.15 K (Hartree): -423.057246
Free energy at 298.15 K (Hartree): -423.098113
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1886.5825906671
Atomization energy at 298.15 K (kcal/mol): -1898.7223797811
Atomization enthalpy at 298.15 K (kcal/mol): -1909.391287799
Atomization free energy at 298.15 K (kcal/mol): -1757.3766050401