Molecule SMILES: CN=C1NC(=O)ON=N1
Rotational constants A, B, C (GHz): 3.99534, 1.20284, 0.9298
Dipole moment mu (Debye): 3.5876
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.1064
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1169.1314
Zero-point vibrational energy (Hartree): 0.087741
Internal energy at 0 K (Hartree): -486.046166
Internal energy at 298.15 K (Hartree): -486.038058
Enthalpy at 298.15 K (Hartree): -486.037114
Free energy at 298.15 K (Hartree): -486.079533
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1280.2162514041
Atomization energy at 298.15 K (kcal/mol): -1286.681476631
Atomization enthalpy at 298.15 K (kcal/mol): -1293.792408619
Atomization free energy at 298.15 K (kcal/mol): -1190.523879998