Molecule SMILES: CN1C(=O)OC=NC1=N
Rotational constants A, B, C (GHz): 2.46409, 2.03026, 1.12089
Dipole moment mu (Debye): 1.4629
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 995.5637
Zero-point vibrational energy (Hartree): 0.1028
Internal energy at 0 K (Hartree): -470.07273
Internal energy at 298.15 K (Hartree): -470.065126
Enthalpy at 298.15 K (Hartree): -470.064182
Free energy at 298.15 K (Hartree): -470.105322
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1445.489571824
Atomization energy at 298.15 K (kcal/mol): -1453.16024184
Atomization enthalpy at 298.15 K (kcal/mol): -1460.8641698331
Atomization free energy at 298.15 K (kcal/mol): -1348.933506976