Molecule SMILES: NC1=COC(=N)C=C1N
Rotational constants A, B, C (GHz): 3.17549, 1.38335, 0.96722
Dipole moment mu (Debye): 5.1921
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1157.781
Zero-point vibrational energy (Hartree): 0.126641
Internal energy at 0 K (Hartree): -434.097432
Internal energy at 298.15 K (Hartree): -434.089428
Enthalpy at 298.15 K (Hartree): -434.088484
Free energy at 298.15 K (Hartree): -434.129611
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1597.323531991
Atomization energy at 298.15 K (kcal/mol): -1606.520931404
Atomization enthalpy at 298.15 K (kcal/mol): -1615.410851407
Atomization free energy at 298.15 K (kcal/mol): -1487.393367826