Molecule SMILES: Cn1cc(c(=O)cn1)N
Rotational constants A, B, C (GHz): 3.25986, 1.39075, 0.98162
Dipole moment mu (Debye): 5.433
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1153.442
Zero-point vibrational energy (Hartree): 0.125914
Internal energy at 0 K (Hartree): -434.097305
Internal energy at 298.15 K (Hartree): -434.089061
Enthalpy at 298.15 K (Hartree): -434.088117
Free energy at 298.15 K (Hartree): -434.130607
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1597.243838348
Atomization energy at 298.15 K (kcal/mol): -1606.290635601
Atomization enthalpy at 298.15 K (kcal/mol): -1615.180555604
Atomization free energy at 298.15 K (kcal/mol): -1488.01836679