Molecule SMILES: c1ccnc(=O)c(c1)N
Rotational constants A, B, C (GHz): 2.73987, 1.72588, 1.05888
Dipole moment mu (Debye): 5.1374
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1059.7391
Zero-point vibrational energy (Hartree): 0.114871
Internal energy at 0 K (Hartree): -416.859524
Internal energy at 298.15 K (Hartree): -416.852092
Enthalpy at 298.15 K (Hartree): -416.851148
Free energy at 298.15 K (Hartree): -416.892109
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1596.9809120771
Atomization energy at 298.15 K (kcal/mol): -1605.6493214031
Atomization enthalpy at 298.15 K (kcal/mol): -1613.946245401
Atomization free energy at 298.15 K (kcal/mol): -1494.299104371