Molecule SMILES: Cc1cncc(=O)n1C
Rotational constants A, B, C (GHz): 2.33021, 1.91433, 1.06497
Dipole moment mu (Debye): 4.6086
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1091.6297
Zero-point vibrational energy (Hartree): 0.136977
Internal energy at 0 K (Hartree): -418.072425
Internal energy at 298.15 K (Hartree): -418.06415
Enthalpy at 298.15 K (Hartree): -418.063206
Free energy at 298.15 K (Hartree): -418.105426
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1730.235585772
Atomization energy at 298.15 K (kcal/mol): -1740.152110499
Atomization enthalpy at 298.15 K (kcal/mol): -1749.635026507
Atomization free energy at 298.15 K (kcal/mol): -1614.443860038