Molecule SMILES: C(=O)Nc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.31031, 1.40466, 0.99269
Dipole moment mu (Debye): 1.6048
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1091.2226
Zero-point vibrational energy (Hartree): 0.103664
Internal energy at 0 K (Hartree): -466.208759
Internal energy at 298.15 K (Hartree): -466.201095
Enthalpy at 298.15 K (Hartree): -466.200151
Free energy at 298.15 K (Hartree): -466.241415
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1369.973883746
Atomization energy at 298.15 K (kcal/mol): -1377.606275713
Atomization enthalpy at 298.15 K (kcal/mol): -1385.310203706
Atomization free energy at 298.15 K (kcal/mol): -1273.097789308