Molecule SMILES: Cc1c(cnc(=O)o1)N
Rotational constants A, B, C (GHz): 3.0021, 1.46787, 0.99334
Dipole moment mu (Debye): 6.9716
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1124.6544
Zero-point vibrational energy (Hartree): 0.112039
Internal energy at 0 K (Hartree): -453.998607
Internal energy at 298.15 K (Hartree): -453.990043
Enthalpy at 298.15 K (Hartree): -453.989099
Free energy at 298.15 K (Hartree): -454.032711
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1547.580893561
Atomization energy at 298.15 K (kcal/mol): -1555.5383351901
Atomization enthalpy at 298.15 K (kcal/mol): -1563.835259188
Atomization free energy at 298.15 K (kcal/mol): -1445.596248354