Molecule SMILES: c1c2n(cn1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.17235, 1.3146, 1.05516
Dipole moment mu (Debye): 0.8239
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1037.676
Zero-point vibrational energy (Hartree): 0.104715
Internal energy at 0 K (Hartree): -432.934913
Internal energy at 298.15 K (Hartree): -432.92829
Enthalpy at 298.15 K (Hartree): -432.927346
Free energy at 298.15 K (Hartree): -432.966066
Heat capacity at 298.15 K (cal/mol K): 25.474
Atomization energy at 0 K (kcal/mol): -1495.684016734
Atomization energy at 298.15 K (kcal/mol): -1503.9709005881
Atomization enthalpy at 298.15 K (kcal/mol): -1511.674828581
Atomization free energy at 298.15 K (kcal/mol): -1398.480990107