Molecule SMILES: CC(C)C1CC2(C)CC12
Rotational constants A, B, C (GHz): 3.42617, 0.99513, 0.8697
Dipole moment mu (Debye): 0.2903
Isotropic polarizability alpha (Bohr^3): 93.37
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1485.0719
Zero-point vibrational energy (Hartree): 0.228002
Internal energy at 0 K (Hartree): -352.343917
Internal energy at 298.15 K (Hartree): -352.333882
Enthalpy at 298.15 K (Hartree): -352.332938
Free energy at 298.15 K (Hartree): -352.378365
Heat capacity at 298.15 K (cal/mol K): 38.918
Atomization energy at 0 K (kcal/mol): -2333.455594909
Atomization energy at 298.15 K (kcal/mol): -2349.3780082751
Atomization enthalpy at 298.15 K (kcal/mol): -2363.604892323
Atomization free energy at 298.15 K (kcal/mol): -2165.96026512