Molecule SMILES: C1CC23OCC4C2CC134
Rotational constants A, B, C (GHz): 2.7138, 2.23374, 1.69599
Dipole moment mu (Debye): 1.2879
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 875.5755
Zero-point vibrational energy (Hartree): 0.161474
Internal energy at 0 K (Hartree): -385.782812
Internal energy at 298.15 K (Hartree): -385.776434
Enthalpy at 298.15 K (Hartree): -385.77549
Free energy at 298.15 K (Hartree): -385.812986
Heat capacity at 298.15 K (cal/mol K): 27.838
Atomization energy at 0 K (kcal/mol): -1845.709164443
Atomization energy at 298.15 K (kcal/mol): -1858.594434249
Atomization enthalpy at 298.15 K (kcal/mol): -1869.263342267
Atomization free energy at 298.15 K (kcal/mol): -1715.388722832