Molecule SMILES: CC(=O)c1c[nH]nc1N
Rotational constants A, B, C (GHz): 2.77211, 1.50603, 0.9828
Dipole moment mu (Debye): 3.6445
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1144.2552
Zero-point vibrational energy (Hartree): 0.125569
Internal energy at 0 K (Hartree): -434.120391
Internal energy at 298.15 K (Hartree): -434.11194
Enthalpy at 298.15 K (Hartree): -434.110995
Free energy at 298.15 K (Hartree): -434.153539
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1611.730511122
Atomization energy at 298.15 K (kcal/mol): -1620.647414012
Atomization enthalpy at 298.15 K (kcal/mol): -1629.536706506
Atomization free energy at 298.15 K (kcal/mol): -1502.4084031781