Molecule SMILES: C1CCC(CC1)CCO
Rotational constants A, B, C (GHz): 3.78589, 0.75892, 0.66644
Dipole moment mu (Debye): 1.3788
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1751.3977
Zero-point vibrational energy (Hartree): 0.230905
Internal energy at 0 K (Hartree): -389.515538
Internal energy at 298.15 K (Hartree): -389.505796
Enthalpy at 298.15 K (Hartree): -389.504852
Free energy at 298.15 K (Hartree): -389.550436
Heat capacity at 298.15 K (cal/mol K): 37.173
Atomization energy at 0 K (kcal/mol): -2304.473464235
Atomization energy at 298.15 K (kcal/mol): -2320.5791102291
Atomization enthalpy at 298.15 K (kcal/mol): -2334.805994277
Atomization free energy at 298.15 K (kcal/mol): -2137.0044898241