Molecule SMILES: c1cn2cncnc2n1
Rotational constants A, B, C (GHz): 4.19666, 1.80725, 1.26325
Dipole moment mu (Debye): 3.996
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 890.4948
Zero-point vibrational energy (Hartree): 0.094231
Internal energy at 0 K (Hartree): -411.85753
Internal energy at 298.15 K (Hartree): -411.851869
Enthalpy at 298.15 K (Hartree): -411.850925
Free energy at 298.15 K (Hartree): -411.88751
Heat capacity at 298.15 K (cal/mol K): 22.474
Atomization energy at 0 K (kcal/mol): -1435.197169206
Atomization energy at 298.15 K (kcal/mol): -1443.1991639741
Atomization enthalpy at 298.15 K (kcal/mol): -1450.310095962
Atomization free energy at 298.15 K (kcal/mol): -1343.891472161