Molecule SMILES: Cc1c(nc(o1)N)C=O
Rotational constants A, B, C (GHz): 2.47841, 1.41385, 0.90607
Dipole moment mu (Debye): 5.3926
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1216.3997
Zero-point vibrational energy (Hartree): 0.112348
Internal energy at 0 K (Hartree): -454.000802
Internal energy at 298.15 K (Hartree): -453.992318
Enthalpy at 298.15 K (Hartree): -453.991374
Free energy at 298.15 K (Hartree): -454.033969
Heat capacity at 298.15 K (cal/mol K): 30.657
Atomization energy at 0 K (kcal/mol): -1548.9582758161
Atomization energy at 298.15 K (kcal/mol): -1556.965918165
Atomization enthalpy at 298.15 K (kcal/mol): -1565.2628421631
Atomization free energy at 298.15 K (kcal/mol): -1446.3856546761