Molecule SMILES: N=COC1=NC=CN=N1
Rotational constants A, B, C (GHz): 5.52628, 1.05663, 0.88703
Dipole moment mu (Debye): 2.7024
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1210.5436
Zero-point vibrational energy (Hartree): 0.09034
Internal energy at 0 K (Hartree): -448.930508
Internal energy at 298.15 K (Hartree): -448.923175
Enthalpy at 298.15 K (Hartree): -448.922231
Free energy at 298.15 K (Hartree): -448.963905
Heat capacity at 298.15 K (cal/mol K): 25.57
Atomization energy at 0 K (kcal/mol): -1344.315668245
Atomization energy at 298.15 K (kcal/mol): -1351.2678404561
Atomization enthalpy at 298.15 K (kcal/mol): -1358.378772444
Atomization free energy at 298.15 K (kcal/mol): -1254.898145781