Molecule SMILES: C1C(=NO)C(=O)C(=N1)N
Rotational constants A, B, C (GHz): 3.16156, 1.3798, 0.96664
Dipole moment mu (Debye): 0.4999
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1457
Electronic spatial extent r2 (Bohr^2): 1126.0666
Zero-point vibrational energy (Hartree): 0.101199
Internal energy at 0 K (Hartree): -469.990723
Internal energy at 298.15 K (Hartree): -469.982557
Enthalpy at 298.15 K (Hartree): -469.981613
Free energy at 298.15 K (Hartree): -470.023434
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1394.029441261
Atomization energy at 298.15 K (kcal/mol): -1401.347451219
Atomization enthalpy at 298.15 K (kcal/mol): -1409.051379212
Atomization free energy at 298.15 K (kcal/mol): -1297.548049984