Molecule SMILES: c1cc2n(c1)C(=O)CN2
Rotational constants A, B, C (GHz): 3.18395, 1.78428, 1.15406
Dipole moment mu (Debye): 2.9872
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 987.2482
Zero-point vibrational energy (Hartree): 0.11604
Internal energy at 0 K (Hartree): -416.871622
Internal energy at 298.15 K (Hartree): -416.864886
Enthalpy at 298.15 K (Hartree): -416.863942
Free energy at 298.15 K (Hartree): -416.902746
Heat capacity at 298.15 K (cal/mol K): 26.556
Atomization energy at 0 K (kcal/mol): -1604.572515959
Atomization energy at 298.15 K (kcal/mol): -1613.6776715491
Atomization enthalpy at 298.15 K (kcal/mol): -1621.974595547
Atomization free energy at 298.15 K (kcal/mol): -1500.973917604