Molecule SMILES: C1CC23CCC4N2CC134
Rotational constants A, B, C (GHz): 2.78822, 2.07958, 1.63566
Dipole moment mu (Debye): 1.8164
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 911.7878
Zero-point vibrational energy (Hartree): 0.173549
Internal energy at 0 K (Hartree): -365.881775
Internal energy at 298.15 K (Hartree): -365.875135
Enthalpy at 298.15 K (Hartree): -365.874191
Free energy at 298.15 K (Hartree): -365.912182
Heat capacity at 298.15 K (cal/mol K): 28.94
Atomization energy at 0 K (kcal/mol): -1895.5383991151
Atomization energy at 298.15 K (kcal/mol): -1909.1478143071
Atomization enthalpy at 298.15 K (kcal/mol): -1920.40971833
Atomization free energy at 298.15 K (kcal/mol): -1758.6266029681