Molecule SMILES: C1C2CCCC3CCC123
Rotational constants A, B, C (GHz): 2.286, 1.86104, 1.28339
Dipole moment mu (Debye): 0.1954
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 1093.3072
Zero-point vibrational energy (Hartree): 0.209096
Internal energy at 0 K (Hartree): -351.153096
Internal energy at 298.15 K (Hartree): -351.145358
Enthalpy at 298.15 K (Hartree): -351.144414
Free energy at 298.15 K (Hartree): -351.184903
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -2214.056319934
Atomization energy at 298.15 K (kcal/mol): -2229.6430159851
Atomization enthalpy at 298.15 K (kcal/mol): -2242.683908023
Atomization free energy at 298.15 K (kcal/mol): -2058.2747006481