Molecule SMILES: CC1CCC2(CC1)CC2
Rotational constants A, B, C (GHz): 3.35425, 1.09501, 0.96166
Dipole moment mu (Debye): 0.1495
Isotropic polarizability alpha (Bohr^3): 92.79
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 1370.9215
Zero-point vibrational energy (Hartree): 0.231028
Internal energy at 0 K (Hartree): -352.378018
Internal energy at 298.15 K (Hartree): -352.369104
Enthalpy at 298.15 K (Hartree): -352.36816
Free energy at 298.15 K (Hartree): -352.411022
Heat capacity at 298.15 K (cal/mol K): 36.34
Atomization energy at 0 K (kcal/mol): -2354.854279318
Atomization energy at 298.15 K (kcal/mol): -2371.4801302731
Atomization enthalpy at 298.15 K (kcal/mol): -2385.707014321
Atomization free energy at 298.15 K (kcal/mol): -2186.4528265331