Molecule SMILES: O=C1CCOC2CCC12
Rotational constants A, B, C (GHz): 2.44827, 1.73854, 1.1674
Dipole moment mu (Debye): 1.9286
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1071.9925
Zero-point vibrational energy (Hartree): 0.161063
Internal energy at 0 K (Hartree): -423.040325
Internal energy at 298.15 K (Hartree): -423.032715
Enthalpy at 298.15 K (Hartree): -423.031771
Free energy at 298.15 K (Hartree): -423.072598
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1870.6250367971
Atomization energy at 298.15 K (kcal/mol): -1882.7365880061
Atomization enthalpy at 298.15 K (kcal/mol): -1893.405496024
Atomization free energy at 298.15 K (kcal/mol): -1741.365712905