Molecule SMILES: C1C2C3CC4C(O3)C4N12
Rotational constants A, B, C (GHz): 2.9286, 2.06817, 1.88323
Dipole moment mu (Debye): 2.0225
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 830.5177
Zero-point vibrational energy (Hartree): 0.15213
Internal energy at 0 K (Hartree): -401.908472
Internal energy at 298.15 K (Hartree): -401.902636
Enthalpy at 298.15 K (Hartree): -401.901692
Free energy at 298.15 K (Hartree): -401.938228
Heat capacity at 298.15 K (cal/mol K): 25.859
Atomization energy at 0 K (kcal/mol): -1775.9577740391
Atomization energy at 298.15 K (kcal/mol): -1788.2939734701
Atomization enthalpy at 298.15 K (kcal/mol): -1798.369885483
Atomization free energy at 298.15 K (kcal/mol): -1651.7524076331