Molecule SMILES: c1c(c(=O)oc(n1)N)N
Rotational constants A, B, C (GHz): 3.31171, 1.45082, 1.01054
Dipole moment mu (Debye): 2.3296
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1088.8434
Zero-point vibrational energy (Hartree): 0.102565
Internal energy at 0 K (Hartree): -470.076295
Internal energy at 298.15 K (Hartree): -470.068447
Enthalpy at 298.15 K (Hartree): -470.067502
Free energy at 298.15 K (Hartree): -470.108352
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1447.726641409
Atomization energy at 298.15 K (kcal/mol): -1455.244199229
Atomization enthalpy at 298.15 K (kcal/mol): -1462.947499713
Atomization free energy at 298.15 K (kcal/mol): -1350.834859246