Molecule SMILES: c1c(c(=O)nc(o1)N)N
Rotational constants A, B, C (GHz): 3.36675, 1.43708, 1.00882
Dipole moment mu (Debye): 5.0855
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1088.476
Zero-point vibrational energy (Hartree): 0.102701
Internal energy at 0 K (Hartree): -470.065983
Internal energy at 298.15 K (Hartree): -470.058178
Enthalpy at 298.15 K (Hartree): -470.057234
Free energy at 298.15 K (Hartree): -470.097994
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1441.255768601
Atomization energy at 298.15 K (kcal/mol): -1448.800309308
Atomization enthalpy at 298.15 K (kcal/mol): -1456.504237301
Atomization free energy at 298.15 K (kcal/mol): -1344.335121024