Molecule SMILES: CCC1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.369, 1.03295, 0.87748
Dipole moment mu (Debye): 0.1818
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1448.2457
Zero-point vibrational energy (Hartree): 0.231576
Internal energy at 0 K (Hartree): -352.369569
Internal energy at 298.15 K (Hartree): -352.360516
Enthalpy at 298.15 K (Hartree): -352.359572
Free energy at 298.15 K (Hartree): -352.403256
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -2349.5524557771
Atomization energy at 298.15 K (kcal/mol): -2366.0910829811
Atomization enthalpy at 298.15 K (kcal/mol): -2380.317967029
Atomization free energy at 298.15 K (kcal/mol): -2181.5795916391