Molecule SMILES: CCC1CC1C1CCC1
Rotational constants A, B, C (GHz): 3.47448, 0.82046, 0.729
Dipole moment mu (Debye): 0.0914
Isotropic polarizability alpha (Bohr^3): 94.24
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1696.2266
Zero-point vibrational energy (Hartree): 0.22946
Internal energy at 0 K (Hartree): -352.339285
Internal energy at 298.15 K (Hartree): -352.329449
Enthalpy at 298.15 K (Hartree): -352.328504
Free energy at 298.15 K (Hartree): -352.374684
Heat capacity at 298.15 K (cal/mol K): 37.221
Atomization energy at 0 K (kcal/mol): -2330.5489732211
Atomization energy at 298.15 K (kcal/mol): -2346.5962608781
Atomization enthalpy at 298.15 K (kcal/mol): -2360.822517417
Atomization free energy at 298.15 K (kcal/mol): -2163.6504044911