Molecule SMILES: NC1=COC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.35642, 1.43164, 1.00465
Dipole moment mu (Debye): 4.0541
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1087.8782
Zero-point vibrational energy (Hartree): 0.102963
Internal energy at 0 K (Hartree): -470.04289
Internal energy at 298.15 K (Hartree): -470.035361
Enthalpy at 298.15 K (Hartree): -470.034417
Free energy at 298.15 K (Hartree): -470.074692
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1426.764703264
Atomization energy at 298.15 K (kcal/mol): -1434.4824364551
Atomization enthalpy at 298.15 K (kcal/mol): -1442.1863644481
Atomization free energy at 298.15 K (kcal/mol): -1329.712906306