Molecule SMILES: CC1CCCC11CC1
Rotational constants A, B, C (GHz): 2.65788, 2.13574, 1.39066
Dipole moment mu (Debye): 0.2365
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 989.3796
Zero-point vibrational energy (Hartree): 0.201922
Internal energy at 0 K (Hartree): -313.079085
Internal energy at 298.15 K (Hartree): -313.07108
Enthalpy at 298.15 K (Hartree): -313.070136
Free energy at 298.15 K (Hartree): -313.111684
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -2071.4618022831
Atomization energy at 298.15 K (kcal/mol): -2085.9917731781
Atomization enthalpy at 298.15 K (kcal/mol): -2098.44029672
Atomization free energy at 298.15 K (kcal/mol): -1925.3042885301