Molecule SMILES: OC1C2CC3(O)C2CC13
Rotational constants A, B, C (GHz): 2.66033, 1.70578, 1.53385
Dipole moment mu (Debye): 2.4229
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 957.6443
Zero-point vibrational energy (Hartree): 0.160797
Internal energy at 0 K (Hartree): -422.98697
Internal energy at 298.15 K (Hartree): -422.979639
Enthalpy at 298.15 K (Hartree): -422.978695
Free energy at 298.15 K (Hartree): -423.018076
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1837.144294102
Atomization energy at 298.15 K (kcal/mol): -1849.430920322
Atomization enthalpy at 298.15 K (kcal/mol): -1860.09982834
Atomization free energy at 298.15 K (kcal/mol): -1707.152667207