Molecule SMILES: N=C1NC(=O)ON=N1
Rotational constants A, B, C (GHz): 4.14372, 2.06569, 1.37849
Dipole moment mu (Debye): 2.4237
Isotropic polarizability alpha (Bohr^3): 54.01
HOMO energy (Hartree): -0.2997
LUMO energy (Hartree): -0.1124
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 782.1313
Zero-point vibrational energy (Hartree): 0.060418
Internal energy at 0 K (Hartree): -446.762348
Internal energy at 298.15 K (Hartree): -446.755988
Enthalpy at 298.15 K (Hartree): -446.755043
Free energy at 298.15 K (Hartree): -446.793388
Heat capacity at 298.15 K (cal/mol K): 22.687
Atomization energy at 0 K (kcal/mol): -1006.308572904
Atomization energy at 298.15 K (kcal/mol): -1011.204398122
Atomization enthalpy at 298.15 K (kcal/mol): -1016.536342095
Atomization free energy at 298.15 K (kcal/mol): -937.654068232