Molecule SMILES: OC1CCC11OC2CC12
Rotational constants A, B, C (GHz): 2.92382, 1.57407, 1.28564
Dipole moment mu (Debye): 2.2613
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1037.1976
Zero-point vibrational energy (Hartree): 0.159383
Internal energy at 0 K (Hartree): -422.970642
Internal energy at 298.15 K (Hartree): -422.962905
Enthalpy at 298.15 K (Hartree): -422.96196
Free energy at 298.15 K (Hartree): -423.002654
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1826.8983271501
Atomization energy at 298.15 K (kcal/mol): -1838.930184716
Atomization enthalpy at 298.15 K (kcal/mol): -1849.598465225
Atomization free energy at 298.15 K (kcal/mol): -1697.4752234091