Molecule SMILES: CC12CC3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.81004, 2.62439, 2.14315
Dipole moment mu (Debye): 1.6468
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 712.3974
Zero-point vibrational energy (Hartree): 0.143584
Internal energy at 0 K (Hartree): -326.645276
Internal energy at 298.15 K (Hartree): -326.639259
Enthalpy at 298.15 K (Hartree): -326.638315
Free energy at 298.15 K (Hartree): -326.674862
Heat capacity at 298.15 K (cal/mol K): 25.205
Atomization energy at 0 K (kcal/mol): -1651.3238189861
Atomization energy at 298.15 K (kcal/mol): -1662.6578865441
Atomization enthalpy at 298.15 K (kcal/mol): -1672.141430061
Atomization free energy at 298.15 K (kcal/mol): -1536.3949181271