Molecule SMILES: c1nc2n(n1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.17369, 1.82041, 1.17356
Dipole moment mu (Debye): 3.6202
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 961.8112
Zero-point vibrational energy (Hartree): 0.104609
Internal energy at 0 K (Hartree): -432.930079
Internal energy at 298.15 K (Hartree): -432.923562
Enthalpy at 298.15 K (Hartree): -432.922618
Free energy at 298.15 K (Hartree): -432.961459
Heat capacity at 298.15 K (cal/mol K): 24.335
Atomization energy at 0 K (kcal/mol): -1492.650638228
Atomization energy at 298.15 K (kcal/mol): -1501.0040380361
Atomization enthalpy at 298.15 K (kcal/mol): -1508.707966029
Atomization free energy at 298.15 K (kcal/mol): -1395.5900561441