Molecule SMILES: COC(C#C)C(N)=NC
Rotational constants A, B, C (GHz): 2.52413, 1.05985, 0.88643
Dipole moment mu (Debye): 2.1288
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1412.0086
Zero-point vibrational energy (Hartree): 0.155921
Internal energy at 0 K (Hartree): -419.158997
Internal energy at 298.15 K (Hartree): -419.148232
Enthalpy at 298.15 K (Hartree): -419.147288
Free energy at 298.15 K (Hartree): -419.195058
Heat capacity at 298.15 K (cal/mol K): 38.207
Atomization energy at 0 K (kcal/mol): -1784.2176750061
Atomization energy at 298.15 K (kcal/mol): -1794.3488078111
Atomization enthalpy at 298.15 K (kcal/mol): -1805.017715829
Atomization free energy at 298.15 K (kcal/mol): -1656.9751650401