Molecule SMILES: Cc1c[nH]nc1C(=O)N
Rotational constants A, B, C (GHz): 2.62715, 1.58181, 0.99331
Dipole moment mu (Debye): 4.0418
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1132.734
Zero-point vibrational energy (Hartree): 0.125683
Internal energy at 0 K (Hartree): -434.135619
Internal energy at 298.15 K (Hartree): -434.126792
Enthalpy at 298.15 K (Hartree): -434.125847
Free energy at 298.15 K (Hartree): -434.169669
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1621.286218174
Atomization energy at 298.15 K (kcal/mol): -1629.9671776801
Atomization enthalpy at 298.15 K (kcal/mol): -1638.856470174
Atomization free energy at 298.15 K (kcal/mol): -1512.530123348