Molecule SMILES: CC(C)C1C2CCCC12
Rotational constants A, B, C (GHz): 2.51691, 1.2276, 1.10558
Dipole moment mu (Debye): 0.2362
Isotropic polarizability alpha (Bohr^3): 91.67
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1304.2032
Zero-point vibrational energy (Hartree): 0.230258
Internal energy at 0 K (Hartree): -352.366737
Internal energy at 298.15 K (Hartree): -352.357144
Enthalpy at 298.15 K (Hartree): -352.3562
Free energy at 298.15 K (Hartree): -352.401356
Heat capacity at 298.15 K (cal/mol K): 36.928
Atomization energy at 0 K (kcal/mol): -2347.775350289
Atomization energy at 298.15 K (kcal/mol): -2363.9751226331
Atomization enthalpy at 298.15 K (kcal/mol): -2378.202006681
Atomization free energy at 298.15 K (kcal/mol): -2180.3873245391