Molecule SMILES: CNC1=CNC=NC1=N
Rotational constants A, B, C (GHz): 3.06036, 1.44388, 1.00989
Dipole moment mu (Debye): 5.6153
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1149.8999
Zero-point vibrational energy (Hartree): 0.13914
Internal energy at 0 K (Hartree): -414.213387
Internal energy at 298.15 K (Hartree): -414.205169
Enthalpy at 298.15 K (Hartree): -414.204224
Free energy at 298.15 K (Hartree): -414.246266
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1657.815399591
Atomization energy at 298.15 K (kcal/mol): -1667.767064822
Atomization enthalpy at 298.15 K (kcal/mol): -1677.249353321
Atomization free energy at 298.15 K (kcal/mol): -1541.586927593