Molecule SMILES: C1C2CC34CC(C3)C4N12
Rotational constants A, B, C (GHz): 3.44809, 1.66761, 1.51202
Dipole moment mu (Debye): 1.524
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 953.9661
Zero-point vibrational energy (Hartree): 0.17452
Internal energy at 0 K (Hartree): -365.906133
Internal energy at 298.15 K (Hartree): -365.899696
Enthalpy at 298.15 K (Hartree): -365.898752
Free energy at 298.15 K (Hartree): -365.936396
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1910.8232633371
Atomization energy at 298.15 K (kcal/mol): -1924.5600628561
Atomization enthalpy at 298.15 K (kcal/mol): -1935.821966879
Atomization free energy at 298.15 K (kcal/mol): -1773.8211058941