Molecule SMILES: COC(=N)NC(=N)C#C
Rotational constants A, B, C (GHz): 4.10534, 0.9095, 0.74805
Dipole moment mu (Debye): 2.8921
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1459.9622
Zero-point vibrational energy (Hartree): 0.122639
Internal energy at 0 K (Hartree): -434.034957
Internal energy at 298.15 K (Hartree): -434.025159
Enthalpy at 298.15 K (Hartree): -434.024215
Free energy at 298.15 K (Hartree): -434.072226
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -1558.119907216
Atomization energy at 298.15 K (kcal/mol): -1566.191555483
Atomization enthalpy at 298.15 K (kcal/mol): -1575.0814754861
Atomization free energy at 298.15 K (kcal/mol): -1451.3837638611