Molecule SMILES: Cn1c(cc(=O)cn1)N
Rotational constants A, B, C (GHz): 3.20011, 1.40866, 0.9855
Dipole moment mu (Debye): 6.8361
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1142.5338
Zero-point vibrational energy (Hartree): 0.125886
Internal energy at 0 K (Hartree): -434.093629
Internal energy at 298.15 K (Hartree): -434.08551
Enthalpy at 298.15 K (Hartree): -434.084566
Free energy at 298.15 K (Hartree): -434.126118
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1594.937115264
Atomization energy at 298.15 K (kcal/mol): -1604.062351142
Atomization enthalpy at 298.15 K (kcal/mol): -1612.952271145
Atomization free energy at 298.15 K (kcal/mol): -1485.201478889