Molecule SMILES: COC(N)=NC(C)C#N
Rotational constants A, B, C (GHz): 2.5848, 1.10127, 0.85826
Dipole moment mu (Debye): 2.9559
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1371.4318
Zero-point vibrational energy (Hartree): 0.146321
Internal energy at 0 K (Hartree): -435.291926
Internal energy at 298.15 K (Hartree): -435.28177
Enthalpy at 298.15 K (Hartree): -435.280826
Free energy at 298.15 K (Hartree): -435.327386
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1719.027647523
Atomization energy at 298.15 K (kcal/mol): -1728.651753056
Atomization enthalpy at 298.15 K (kcal/mol): -1738.727665069
Atomization free energy at 298.15 K (kcal/mol): -1597.785378615