Molecule SMILES: OCC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.93377, 1.63383, 1.50224
Dipole moment mu (Debye): 1.3254
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 934.6356
Zero-point vibrational energy (Hartree): 0.179251
Internal energy at 0 K (Hartree): -348.99388
Internal energy at 298.15 K (Hartree): -348.98647
Enthalpy at 298.15 K (Hartree): -348.985526
Free energy at 298.15 K (Hartree): -349.025334
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1881.661665089
Atomization energy at 298.15 K (kcal/mol): -1894.7872708421
Atomization enthalpy at 298.15 K (kcal/mol): -1906.049802374
Atomization free energy at 298.15 K (kcal/mol): -1747.900591631