Molecule SMILES: c1ccnc(=O)nc1
Rotational constants A, B, C (GHz): 3.4706, 2.49921, 1.71576
Dipole moment mu (Debye): 5.6824
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 728.0411
Zero-point vibrational energy (Hartree): 0.085837
Internal energy at 0 K (Hartree): -377.551476
Internal energy at 298.15 K (Hartree): -377.545515
Enthalpy at 298.15 K (Hartree): -377.54457
Free energy at 298.15 K (Hartree): -377.581533
Heat capacity at 298.15 K (cal/mol K): 22.28
Atomization energy at 0 K (kcal/mol): -1307.868690507
Atomization energy at 298.15 K (kcal/mol): -1314.793879831
Atomization enthalpy at 298.15 K (kcal/mol): -1321.311815814
Atomization free energy at 298.15 K (kcal/mol): -1226.098620226