Molecule SMILES: C1C2CC34CC3(CC4)N12
Rotational constants A, B, C (GHz): 3.23617, 1.69527, 1.55593
Dipole moment mu (Debye): 1.3173
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 953.8385
Zero-point vibrational energy (Hartree): 0.173476
Internal energy at 0 K (Hartree): -365.943782
Internal energy at 298.15 K (Hartree): -365.936897
Enthalpy at 298.15 K (Hartree): -365.935953
Free energy at 298.15 K (Hartree): -365.974482
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1934.4483496781
Atomization energy at 298.15 K (kcal/mol): -1947.9040251651
Atomization enthalpy at 298.15 K (kcal/mol): -1959.165929188
Atomization free energy at 298.15 K (kcal/mol): -1797.7204136681