Molecule SMILES: CCC12CN3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.62229, 1.47022, 1.32528
Dipole moment mu (Debye): 1.7886
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1043.7374
Zero-point vibrational energy (Hartree): 0.172192
Internal energy at 0 K (Hartree): -365.920665
Internal energy at 298.15 K (Hartree): -365.913305
Enthalpy at 298.15 K (Hartree): -365.912361
Free energy at 298.15 K (Hartree): -365.95237
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1919.942224125
Atomization energy at 298.15 K (kcal/mol): -1933.099832837
Atomization enthalpy at 298.15 K (kcal/mol): -1944.36173686
Atomization free energy at 298.15 K (kcal/mol): -1783.84493466