Molecule SMILES: c1nc2n(n1)C(=NC2)N
Rotational constants A, B, C (GHz): 3.34638, 1.82745, 1.1914
Dipole moment mu (Debye): 2.3698
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 948.5515
Zero-point vibrational energy (Hartree): 0.10533
Internal energy at 0 K (Hartree): -429.085803
Internal energy at 298.15 K (Hartree): -429.079159
Enthalpy at 298.15 K (Hartree): -429.078215
Free energy at 298.15 K (Hartree): -429.116706
Heat capacity at 298.15 K (cal/mol K): 25.686
Atomization energy at 0 K (kcal/mol): -1429.493739905
Atomization energy at 298.15 K (kcal/mol): -1437.766818561
Atomization enthalpy at 298.15 K (kcal/mol): -1445.470746554
Atomization free energy at 298.15 K (kcal/mol): -1331.773645862