Molecule SMILES: COC(C#N)C(N)C#C
Rotational constants A, B, C (GHz): 2.27825, 1.23588, 0.948
Dipole moment mu (Debye): 2.9467
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1269.8073
Zero-point vibrational energy (Hartree): 0.133298
Internal energy at 0 K (Hartree): -417.957315
Internal energy at 298.15 K (Hartree): -417.947071
Enthalpy at 298.15 K (Hartree): -417.946127
Free energy at 298.15 K (Hartree): -417.99281
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1658.003024782
Atomization energy at 298.15 K (kcal/mol): -1666.683984288
Atomization enthalpy at 298.15 K (kcal/mol): -1676.166900296
Atomization free energy at 298.15 K (kcal/mol): -1543.776306494