Molecule SMILES: CN1C=COC(=N)C1=N
Rotational constants A, B, C (GHz): 2.52162, 1.85137, 1.07468
Dipole moment mu (Debye): 3.7664
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1067.2565
Zero-point vibrational energy (Hartree): 0.125891
Internal energy at 0 K (Hartree): -434.087417
Internal energy at 298.15 K (Hartree): -434.07931
Enthalpy at 298.15 K (Hartree): -434.078366
Free energy at 298.15 K (Hartree): -434.120412
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1591.0390293561
Atomization energy at 298.15 K (kcal/mol): -1600.171795342
Atomization enthalpy at 298.15 K (kcal/mol): -1609.061715345
Atomization free energy at 298.15 K (kcal/mol): -1481.620912535