Molecule SMILES: C1CC23CC4C(C12)N4C3
Rotational constants A, B, C (GHz): 3.28698, 1.81889, 1.68187
Dipole moment mu (Debye): 1.7272
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 903.1288
Zero-point vibrational energy (Hartree): 0.175863
Internal energy at 0 K (Hartree): -365.969741
Internal energy at 298.15 K (Hartree): -365.963645
Enthalpy at 298.15 K (Hartree): -365.9627
Free energy at 298.15 K (Hartree): -365.999669
Heat capacity at 298.15 K (cal/mol K): 27.319
Atomization energy at 0 K (kcal/mol): -1950.7378558091
Atomization energy at 298.15 K (kcal/mol): -1964.6886358971
Atomization enthalpy at 298.15 K (kcal/mol): -1975.949912411
Atomization free energy at 298.15 K (kcal/mol): -1813.5254828511