Molecule SMILES: C1C2C3CC4CC(C34)N12
Rotational constants A, B, C (GHz): 2.83978, 2.0402, 1.68909
Dipole moment mu (Debye): 1.5383
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 893.9901
Zero-point vibrational energy (Hartree): 0.175113
Internal energy at 0 K (Hartree): -365.958803
Internal energy at 298.15 K (Hartree): -365.952582
Enthalpy at 298.15 K (Hartree): -365.951637
Free energy at 298.15 K (Hartree): -365.988893
Heat capacity at 298.15 K (cal/mol K): 27.615
Atomization energy at 0 K (kcal/mol): -1943.874162367
Atomization energy at 298.15 K (kcal/mol): -1957.7465038301
Atomization enthalpy at 298.15 K (kcal/mol): -1969.007780344
Atomization free energy at 298.15 K (kcal/mol): -1806.7634458671