Molecule SMILES: OC1CC23CCC12CC3
Rotational constants A, B, C (GHz): 2.48711, 1.62182, 1.4774
Dipole moment mu (Debye): 1.4922
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1030.4517
Zero-point vibrational energy (Hartree): 0.182733
Internal energy at 0 K (Hartree): -387.022825
Internal energy at 298.15 K (Hartree): -387.01466
Enthalpy at 298.15 K (Hartree): -387.013716
Free energy at 298.15 K (Hartree): -387.055341
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -1995.9768621461
Atomization energy at 298.15 K (kcal/mol): -2009.5178788571
Atomization enthalpy at 298.15 K (kcal/mol): -2021.372778885
Atomization free energy at 298.15 K (kcal/mol): -1853.7550848411