Molecule SMILES: OC1CCCC11CN1
Rotational constants A, B, C (GHz): 2.83466, 2.14454, 1.47872
Dipole moment mu (Debye): 1.551
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 904.9348
Zero-point vibrational energy (Hartree): 0.167494
Internal energy at 0 K (Hartree): -365.046519
Internal energy at 298.15 K (Hartree): -365.038946
Enthalpy at 298.15 K (Hartree): -365.038002
Free energy at 298.15 K (Hartree): -365.078876
Heat capacity at 298.15 K (cal/mol K): 29.575
Atomization energy at 0 K (kcal/mol): -1766.088939996
Atomization energy at 298.15 K (kcal/mol): -1778.223081529
Atomization enthalpy at 298.15 K (kcal/mol): -1788.892617056
Atomization free energy at 298.15 K (kcal/mol): -1639.271881132