Molecule SMILES: Cc1c[nH]c(nc1=O)N
Rotational constants A, B, C (GHz): 3.23871, 1.39429, 0.98172
Dipole moment mu (Debye): 7.3631
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1156.0254
Zero-point vibrational energy (Hartree): 0.126144
Internal energy at 0 K (Hartree): -434.143413
Internal energy at 298.15 K (Hartree): -434.135109
Enthalpy at 298.15 K (Hartree): -434.134165
Free energy at 298.15 K (Hartree): -434.176092
Heat capacity at 298.15 K (cal/mol K): 31.4
Atomization energy at 0 K (kcal/mol): -1626.17702332
Atomization energy at 298.15 K (kcal/mol): -1635.186170033
Atomization enthalpy at 298.15 K (kcal/mol): -1644.076090036
Atomization free energy at 298.15 K (kcal/mol): -1516.560613655