Molecule SMILES: Cc1c(=O)cn[nH]c1N
Rotational constants A, B, C (GHz): 2.28211, 1.88334, 1.03987
Dipole moment mu (Debye): 6.2703
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1088.571
Zero-point vibrational energy (Hartree): 0.125775
Internal energy at 0 K (Hartree): -434.10325
Internal energy at 298.15 K (Hartree): -434.094832
Enthalpy at 298.15 K (Hartree): -434.093888
Free energy at 298.15 K (Hartree): -434.136045
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1600.974379353
Atomization energy at 298.15 K (kcal/mol): -1609.91199004
Atomization enthalpy at 298.15 K (kcal/mol): -1618.801910043
Atomization free energy at 298.15 K (kcal/mol): -1491.430760732