Molecule SMILES: C1C2CC34CC(O3)C4N12
Rotational constants A, B, C (GHz): 3.54721, 1.76385, 1.59184
Dipole moment mu (Debye): 1.635
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 893.7072
Zero-point vibrational energy (Hartree): 0.149708
Internal energy at 0 K (Hartree): -401.832746
Internal energy at 298.15 K (Hartree): -401.826458
Enthalpy at 298.15 K (Hartree): -401.825514
Free energy at 298.15 K (Hartree): -401.862895
Heat capacity at 298.15 K (cal/mol K): 27.287
Atomization energy at 0 K (kcal/mol): -1728.4390275051
Atomization energy at 298.15 K (kcal/mol): -1740.4915928681
Atomization enthalpy at 298.15 K (kcal/mol): -1750.567504881
Atomization free energy at 298.15 K (kcal/mol): -1604.4802721361