Molecule SMILES: CN=C1OC(=O)ON=N1
Rotational constants A, B, C (GHz): 3.96665, 1.24218, 0.95489
Dipole moment mu (Debye): 4.0685
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.3
LUMO energy (Hartree): -0.1217
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1134.3032
Zero-point vibrational energy (Hartree): 0.074264
Internal energy at 0 K (Hartree): -505.909063
Internal energy at 298.15 K (Hartree): -505.900914
Enthalpy at 298.15 K (Hartree): -505.89997
Free energy at 298.15 K (Hartree): -505.943131
Heat capacity at 298.15 K (cal/mol K): 27.737
Atomization energy at 0 K (kcal/mol): -1206.4538234721
Atomization energy at 298.15 K (kcal/mol): -1212.004768086
Atomization enthalpy at 298.15 K (kcal/mol): -1218.5227040691
Atomization free energy at 298.15 K (kcal/mol): -1123.938900008