Molecule SMILES: c1cnc2cncn2c1
Rotational constants A, B, C (GHz): 4.10303, 1.7457, 1.22465
Dipole moment mu (Debye): 4.2324
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 927.3887
Zero-point vibrational energy (Hartree): 0.105774
Internal energy at 0 K (Hartree): -395.797619
Internal energy at 298.15 K (Hartree): -395.791789
Enthalpy at 298.15 K (Hartree): -395.790845
Free energy at 298.15 K (Hartree): -395.827692
Heat capacity at 298.15 K (cal/mol K): 23.636
Atomization energy at 0 K (kcal/mol): -1546.206648851
Atomization energy at 298.15 K (kcal/mol): -1554.991774851
Atomization enthalpy at 298.15 K (kcal/mol): -1562.695702844
Atomization free energy at 298.15 K (kcal/mol): -1448.581936176