Molecule SMILES: C1CC1C1CC11CCO1
Rotational constants A, B, C (GHz): 3.60224, 0.98638, 0.90186
Dipole moment mu (Debye): 1.6492
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1386.3987
Zero-point vibrational energy (Hartree): 0.182259
Internal energy at 0 K (Hartree): -387.038802
Internal energy at 298.15 K (Hartree): -387.030056
Enthalpy at 298.15 K (Hartree): -387.029112
Free energy at 298.15 K (Hartree): -387.073091
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -2006.002573439
Atomization energy at 298.15 K (kcal/mol): -2019.1790074211
Atomization enthalpy at 298.15 K (kcal/mol): -2031.033907449
Atomization free energy at 298.15 K (kcal/mol): -1864.893369591