Molecule SMILES: c1nc2n(n1)C(=O)CN2
Rotational constants A, B, C (GHz): 3.31116, 1.84007, 1.1934
Dipole moment mu (Debye): 4.2528
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 930.6619
Zero-point vibrational energy (Hartree): 0.093137
Internal energy at 0 K (Hartree): -448.973682
Internal energy at 298.15 K (Hartree): -448.967301
Enthalpy at 298.15 K (Hartree): -448.966357
Free energy at 298.15 K (Hartree): -449.004579
Heat capacity at 298.15 K (cal/mol K): 24.18
Atomization energy at 0 K (kcal/mol): -1371.407741811
Atomization energy at 298.15 K (kcal/mol): -1378.95730259
Atomization enthalpy at 298.15 K (kcal/mol): -1386.068234578
Atomization free energy at 298.15 K (kcal/mol): -1280.421446847