Molecule SMILES: c1c(nc(=O)oc1N)N
Rotational constants A, B, C (GHz): 2.12534, 1.85286, 0.99044
Dipole moment mu (Debye): 7.3586
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1103.6526
Zero-point vibrational energy (Hartree): 0.101772
Internal energy at 0 K (Hartree): -470.090246
Internal energy at 298.15 K (Hartree): -470.082086
Enthalpy at 298.15 K (Hartree): -470.081142
Free energy at 298.15 K (Hartree): -470.122698
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1456.481019468
Atomization energy at 298.15 K (kcal/mol): -1463.80279448
Atomization enthalpy at 298.15 K (kcal/mol): -1471.506722473
Atomization free energy at 298.15 K (kcal/mol): -1359.83710336