Molecule SMILES: CC(C)C1CC2(C1)CC2
Rotational constants A, B, C (GHz): 3.82621, 0.86125, 0.77478
Dipole moment mu (Debye): 0.1557
Isotropic polarizability alpha (Bohr^3): 94.15
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 1611.3169
Zero-point vibrational energy (Hartree): 0.228065
Internal energy at 0 K (Hartree): -352.342929
Internal energy at 298.15 K (Hartree): -352.33297
Enthalpy at 298.15 K (Hartree): -352.332026
Free energy at 298.15 K (Hartree): -352.377764
Heat capacity at 298.15 K (cal/mol K): 38.535
Atomization energy at 0 K (kcal/mol): -2332.8356160171
Atomization energy at 298.15 K (kcal/mol): -2348.8057200671
Atomization enthalpy at 298.15 K (kcal/mol): -2363.032604115
Atomization free energy at 298.15 K (kcal/mol): -2165.5831322111