Molecule SMILES: c1nc2n(n1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.39022, 1.81811, 1.19232
Dipole moment mu (Debye): 4.4149
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 930.3686
Zero-point vibrational energy (Hartree): 0.093307
Internal energy at 0 K (Hartree): -448.986518
Internal energy at 298.15 K (Hartree): -448.979936
Enthalpy at 298.15 K (Hartree): -448.978992
Free energy at 298.15 K (Hartree): -449.018004
Heat capacity at 298.15 K (cal/mol K): 24.061
Atomization energy at 0 K (kcal/mol): -1379.462447335
Atomization energy at 298.15 K (kcal/mol): -1386.8858788051
Atomization enthalpy at 298.15 K (kcal/mol): -1393.996810793
Atomization free energy at 298.15 K (kcal/mol): -1288.8457551721