Molecule SMILES: Cn1c(nc(=O)nn1)N
Rotational constants A, B, C (GHz): 3.21109, 1.52016, 1.04335
Dipole moment mu (Debye): 8.6373
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1066.0363
Zero-point vibrational energy (Hartree): 0.101193
Internal energy at 0 K (Hartree): -466.185945
Internal energy at 298.15 K (Hartree): -466.177837
Enthalpy at 298.15 K (Hartree): -466.176893
Free energy at 298.15 K (Hartree): -466.219211
Heat capacity at 298.15 K (cal/mol K): 29.425
Atomization energy at 0 K (kcal/mol): -1355.65789342
Atomization energy at 298.15 K (kcal/mol): -1363.011671391
Atomization enthalpy at 298.15 K (kcal/mol): -1370.715599384
Atomization free energy at 298.15 K (kcal/mol): -1259.164579472