Molecule SMILES: CC1CCCCC(C)C1
Rotational constants A, B, C (GHz): 1.88575, 1.4043, 0.88237
Dipole moment mu (Debye): 0.131
Isotropic polarizability alpha (Bohr^3): 95.66
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.374
Electronic spatial extent r2 (Bohr^2): 1461.6317
Zero-point vibrational energy (Hartree): 0.254199
Internal energy at 0 K (Hartree): -353.586119
Internal energy at 298.15 K (Hartree): -353.576207
Enthalpy at 298.15 K (Hartree): -353.575262
Free energy at 298.15 K (Hartree): -353.620307
Heat capacity at 298.15 K (cal/mol K): 39.071
Atomization energy at 0 K (kcal/mol): -2485.096909813
Atomization energy at 298.15 K (kcal/mol): -2502.8736122741
Atomization enthalpy at 298.15 K (kcal/mol): -2518.285860823
Atomization free energy at 298.15 K (kcal/mol): -2304.0674659121