Molecule SMILES: NC1=C(O)OC(=N)N=C1
Rotational constants A, B, C (GHz): 3.13208, 1.48154, 1.00999
Dipole moment mu (Debye): 3.8643
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1089.0646
Zero-point vibrational energy (Hartree): 0.10185
Internal energy at 0 K (Hartree): -470.029764
Internal energy at 298.15 K (Hartree): -470.021775
Enthalpy at 298.15 K (Hartree): -470.020831
Free energy at 298.15 K (Hartree): -470.06257
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1418.52802013
Atomization energy at 298.15 K (kcal/mol): -1425.957099181
Atomization enthalpy at 298.15 K (kcal/mol): -1433.661027174
Atomization free energy at 298.15 K (kcal/mol): -1322.106242208