Molecule SMILES: c1(nc(=O)[nH]nn1)N
Rotational constants A, B, C (GHz): 4.1689, 2.07439, 1.38516
Dipole moment mu (Debye): 3.4461
Isotropic polarizability alpha (Bohr^3): 56.5
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 792.4216
Zero-point vibrational energy (Hartree): 0.07424
Internal energy at 0 K (Hartree): -426.918252
Internal energy at 298.15 K (Hartree): -426.911755
Enthalpy at 298.15 K (Hartree): -426.910811
Free energy at 298.15 K (Hartree): -426.948992
Heat capacity at 298.15 K (cal/mol K): 23.636
Atomization energy at 0 K (kcal/mol): -1091.868797545
Atomization energy at 298.15 K (kcal/mol): -1097.567206774
Atomization enthalpy at 298.15 K (kcal/mol): -1103.492774261
Atomization free energy at 298.15 K (kcal/mol): -1016.28847604