Molecule SMILES: C1C2CC3CCCCC123
Rotational constants A, B, C (GHz): 2.79406, 1.60033, 1.18261
Dipole moment mu (Debye): 0.3424
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1130.8603
Zero-point vibrational energy (Hartree): 0.209487
Internal energy at 0 K (Hartree): -351.152874
Internal energy at 298.15 K (Hartree): -351.145286
Enthalpy at 298.15 K (Hartree): -351.144342
Free energy at 298.15 K (Hartree): -351.184524
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -2213.917012936
Atomization energy at 298.15 K (kcal/mol): -2229.5978353371
Atomization enthalpy at 298.15 K (kcal/mol): -2242.638727375
Atomization free energy at 298.15 K (kcal/mol): -2058.0368747371