Molecule SMILES: CC(=O)n1cc(nc1)N
Rotational constants A, B, C (GHz): 4.3845, 1.08116, 0.87282
Dipole moment mu (Debye): 1.543
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1273.6001
Zero-point vibrational energy (Hartree): 0.125169
Internal energy at 0 K (Hartree): -434.132716
Internal energy at 298.15 K (Hartree): -434.124248
Enthalpy at 298.15 K (Hartree): -434.123303
Free energy at 298.15 K (Hartree): -434.165957
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1619.464559547
Atomization energy at 298.15 K (kcal/mol): -1628.3707947841
Atomization enthalpy at 298.15 K (kcal/mol): -1637.260087278
Atomization free energy at 298.15 K (kcal/mol): -1510.20080994