Molecule SMILES: CC(C)CC(C)(C)C
Rotational constants A, B, C (GHz): 2.90752, 1.20444, 1.08293
Dipole moment mu (Debye): 0.0861
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3679
Electronic spatial extent r2 (Bohr^2): 1311.6252
Zero-point vibrational energy (Hartree): 0.243923
Internal energy at 0 K (Hartree): -315.490854
Internal energy at 298.15 K (Hartree): -315.479996
Enthalpy at 298.15 K (Hartree): -315.479051
Free energy at 298.15 K (Hartree): -315.525805
Heat capacity at 298.15 K (cal/mol K): 41.242
Atomization energy at 0 K (kcal/mol): -2329.165315876
Atomization energy at 298.15 K (kcal/mol): -2345.4592145701
Atomization enthalpy at 298.15 K (kcal/mol): -2360.279094623
Atomization free energy at 298.15 K (kcal/mol): -2157.741779747