Molecule SMILES: CCN=C1C=CON=N1
Rotational constants A, B, C (GHz): 1.55847, 0.98124, 0.61536
Dipole moment mu (Debye): 3.9018
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1745.5048
Zero-point vibrational energy (Hartree): 0.117446
Internal energy at 0 K (Hartree): -434.107339
Internal energy at 298.15 K (Hartree): -434.095157
Enthalpy at 298.15 K (Hartree): -434.094213
Free energy at 298.15 K (Hartree): -434.150393
Heat capacity at 298.15 K (cal/mol K): 36.339
Atomization energy at 0 K (kcal/mol): -1603.5402636541
Atomization energy at 298.15 K (kcal/mol): -1610.115930465
Atomization enthalpy at 298.15 K (kcal/mol): -1619.005850468
Atomization free energy at 298.15 K (kcal/mol): -1500.434259864