Molecule SMILES: Cc1ccnc(=O)nc1
Rotational constants A, B, C (GHz): 3.07094, 1.47837, 1.16382
Dipole moment mu (Debye): 6.1485
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1054.8384
Zero-point vibrational energy (Hartree): 0.11341
Internal energy at 0 K (Hartree): -416.847338
Internal energy at 298.15 K (Hartree): -416.839742
Enthalpy at 298.15 K (Hartree): -416.838797
Free energy at 298.15 K (Hartree): -416.8795
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1589.334087403
Atomization energy at 298.15 K (kcal/mol): -1597.8995852531
Atomization enthalpy at 298.15 K (kcal/mol): -1606.1958817421
Atomization free energy at 298.15 K (kcal/mol): -1486.38684339