Molecule SMILES: CC(C)CC1C2CC1C2
Rotational constants A, B, C (GHz): 3.5869, 0.88928, 0.81461
Dipole moment mu (Debye): 0.0836
Isotropic polarizability alpha (Bohr^3): 93.72
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3678
Electronic spatial extent r2 (Bohr^2): 1566.2442
Zero-point vibrational energy (Hartree): 0.229588
Internal energy at 0 K (Hartree): -352.312196
Internal energy at 298.15 K (Hartree): -352.302793
Enthalpy at 298.15 K (Hartree): -352.301849
Free energy at 298.15 K (Hartree): -352.347114
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -2313.55038192
Atomization energy at 298.15 K (kcal/mol): -2329.8693809741
Atomization enthalpy at 298.15 K (kcal/mol): -2344.096265022
Atomization free energy at 298.15 K (kcal/mol): -2146.349981361