Molecule SMILES: CC(C)C(C)CC1CC1
Rotational constants A, B, C (GHz): 3.2105, 0.79499, 0.67368
Dipole moment mu (Debye): 0.0824
Isotropic polarizability alpha (Bohr^3): 96.62
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3536
Electronic spatial extent r2 (Bohr^2): 1801.5357
Zero-point vibrational energy (Hartree): 0.250679
Internal energy at 0 K (Hartree): -353.554708
Internal energy at 298.15 K (Hartree): -353.543495
Enthalpy at 298.15 K (Hartree): -353.54255
Free energy at 298.15 K (Hartree): -353.591581
Heat capacity at 298.15 K (cal/mol K): 42.037
Atomization energy at 0 K (kcal/mol): -2465.386224614
Atomization energy at 298.15 K (kcal/mol): -2482.3465378661
Atomization enthalpy at 298.15 K (kcal/mol): -2497.758786415
Atomization free energy at 298.15 K (kcal/mol): -2286.0416423781