Molecule SMILES: c1c(c(=O)c(n[nH]1)N)N
Rotational constants A, B, C (GHz): 2.44555, 1.86552, 1.06044
Dipole moment mu (Debye): 4.0954
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1052.9064
Zero-point vibrational energy (Hartree): 0.11563
Internal energy at 0 K (Hartree): -450.164548
Internal energy at 298.15 K (Hartree): -450.156669
Enthalpy at 298.15 K (Hartree): -450.155725
Free energy at 298.15 K (Hartree): -450.196386
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1490.835254691
Atomization energy at 298.15 K (kcal/mol): -1499.221912476
Atomization enthalpy at 298.15 K (kcal/mol): -1507.518836474
Atomization free energy at 298.15 K (kcal/mol): -1387.068483924