Molecule SMILES: OCC1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.51858, 1.43275, 1.11262
Dipole moment mu (Debye): 1.1715
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1174.5622
Zero-point vibrational energy (Hartree): 0.182781
Internal energy at 0 K (Hartree): -387.034068
Internal energy at 298.15 K (Hartree): -387.025454
Enthalpy at 298.15 K (Hartree): -387.02451
Free energy at 298.15 K (Hartree): -387.067343
Heat capacity at 298.15 K (cal/mol K): 33.771
Atomization energy at 0 K (kcal/mol): -2003.031945833
Atomization energy at 298.15 K (kcal/mol): -2016.2912110031
Atomization enthalpy at 298.15 K (kcal/mol): -2028.146111031
Atomization free energy at 298.15 K (kcal/mol): -1861.286447859