Molecule SMILES: OC12CC3CC4C1N4C23
Rotational constants A, B, C (GHz): 3.05213, 2.00543, 1.58049
Dipole moment mu (Debye): 2.5517
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 879.8087
Zero-point vibrational energy (Hartree): 0.150194
Internal energy at 0 K (Hartree): -401.898309
Internal energy at 298.15 K (Hartree): -401.891843
Enthalpy at 298.15 K (Hartree): -401.890899
Free energy at 298.15 K (Hartree): -401.928605
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1769.5804000721
Atomization energy at 298.15 K (kcal/mol): -1781.521268833
Atomization enthalpy at 298.15 K (kcal/mol): -1791.597180846
Atomization free energy at 298.15 K (kcal/mol): -1645.713888526