Molecule SMILES: OC12CC3CC(CC1)C23
Rotational constants A, B, C (GHz): 2.50371, 1.92401, 1.41876
Dipole moment mu (Debye): 1.1672
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 995.3156
Zero-point vibrational energy (Hartree): 0.184825
Internal energy at 0 K (Hartree): -387.079165
Internal energy at 298.15 K (Hartree): -387.071644
Enthalpy at 298.15 K (Hartree): -387.0707
Free energy at 298.15 K (Hartree): -387.110878
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -2031.330719206
Atomization energy at 298.15 K (kcal/mol): -2045.275851713
Atomization enthalpy at 298.15 K (kcal/mol): -2057.130751741
Atomization free energy at 298.15 K (kcal/mol): -1888.605052174