Molecule SMILES: C1C2C3OC4C(O3)C4N12
Rotational constants A, B, C (GHz): 3.07778, 2.14163, 1.94379
Dipole moment mu (Debye): 0.9176
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 782.3924
Zero-point vibrational energy (Hartree): 0.127749
Internal energy at 0 K (Hartree): -437.830059
Internal energy at 298.15 K (Hartree): -437.824451
Enthalpy at 298.15 K (Hartree): -437.823507
Free energy at 298.15 K (Hartree): -437.859692
Heat capacity at 298.15 K (cal/mol K): 24.364
Atomization energy at 0 K (kcal/mol): -1590.4196779731
Atomization energy at 298.15 K (kcal/mol): -1601.121216459
Atomization enthalpy at 298.15 K (kcal/mol): -1610.011136462
Atomization free energy at 298.15 K (kcal/mol): -1479.25206606