Molecule SMILES: CCN=C(C=O)NC=N
Rotational constants A, B, C (GHz): 2.01685, 1.04727, 0.71966
Dipole moment mu (Debye): 3.3243
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1567.7295
Zero-point vibrational energy (Hartree): 0.146324
Internal energy at 0 K (Hartree): -435.281284
Internal energy at 298.15 K (Hartree): -435.271284
Enthalpy at 298.15 K (Hartree): -435.27034
Free energy at 298.15 K (Hartree): -435.317767
Heat capacity at 298.15 K (cal/mol K): 34.509
Atomization energy at 0 K (kcal/mol): -1712.349696745
Atomization energy at 298.15 K (kcal/mol): -1722.071693682
Atomization enthalpy at 298.15 K (kcal/mol): -1732.147605695
Atomization free energy at 298.15 K (kcal/mol): -1591.749369544