Molecule SMILES: c1cc(nc(=O)nc1)N
Rotational constants A, B, C (GHz): 2.59424, 1.75685, 1.18713
Dipole moment mu (Debye): 6.9379
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1000.0183
Zero-point vibrational energy (Hartree): 0.10299
Internal energy at 0 K (Hartree): -432.911927
Internal energy at 298.15 K (Hartree): -432.904613
Enthalpy at 298.15 K (Hartree): -432.903669
Free energy at 298.15 K (Hartree): -432.943601
Heat capacity at 298.15 K (cal/mol K): 27.989
Atomization energy at 0 K (kcal/mol): -1481.26009486
Atomization energy at 298.15 K (kcal/mol): -1489.113369995
Atomization enthalpy at 298.15 K (kcal/mol): -1496.817297988
Atomization free energy at 298.15 K (kcal/mol): -1384.384000422