Molecule SMILES: C1C2C3CC4(CN4)C3N12
Rotational constants A, B, C (GHz): 3.44392, 1.52673, 1.36318
Dipole moment mu (Debye): 3.0059
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1000.5045
Zero-point vibrational energy (Hartree): 0.161243
Internal energy at 0 K (Hartree): -381.962576
Internal energy at 298.15 K (Hartree): -381.955504
Enthalpy at 298.15 K (Hartree): -381.954559
Free energy at 298.15 K (Hartree): -381.99379
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1797.6375824801
Atomization energy at 298.15 K (kcal/mol): -1810.0867335311
Atomization enthalpy at 298.15 K (kcal/mol): -1820.75501404
Atomization free energy at 298.15 K (kcal/mol): -1667.6095600631