Molecule SMILES: c1nc(c(c(=O)o1)N)N
Rotational constants A, B, C (GHz): 2.43054, 1.9158, 1.07575
Dipole moment mu (Debye): 3.5387
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1025.0768
Zero-point vibrational energy (Hartree): 0.103123
Internal energy at 0 K (Hartree): -470.073185
Internal energy at 298.15 K (Hartree): -470.065448
Enthalpy at 298.15 K (Hartree): -470.064504
Free energy at 298.15 K (Hartree): -470.105233
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1445.775088419
Atomization energy at 298.15 K (kcal/mol): -1453.362299738
Atomization enthalpy at 298.15 K (kcal/mol): -1461.066227731
Atomization free energy at 298.15 K (kcal/mol): -1348.877658675