Molecule SMILES: C1CC23CC4N2CCC134
Rotational constants A, B, C (GHz): 2.73526, 2.14782, 1.66747
Dipole moment mu (Debye): 1.6877
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 901.0297
Zero-point vibrational energy (Hartree): 0.17353
Internal energy at 0 K (Hartree): -365.884026
Internal energy at 298.15 K (Hartree): -365.877433
Enthalpy at 298.15 K (Hartree): -365.876489
Free energy at 298.15 K (Hartree): -365.914368
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1896.9509218741
Atomization energy at 298.15 K (kcal/mol): -1910.5898299891
Atomization enthalpy at 298.15 K (kcal/mol): -1921.851734012
Atomization free energy at 298.15 K (kcal/mol): -1759.9983376421