Molecule SMILES: COCC#CC(N)C#N
Rotational constants A, B, C (GHz): 4.29642, 0.56198, 0.51728
Dipole moment mu (Debye): 2.8954
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 2095.3289
Zero-point vibrational energy (Hartree): 0.133939
Internal energy at 0 K (Hartree): -417.956396
Internal energy at 298.15 K (Hartree): -417.945882
Enthalpy at 298.15 K (Hartree): -417.944938
Free energy at 298.15 K (Hartree): -417.994125
Heat capacity at 298.15 K (cal/mol K): 35.131
Atomization energy at 0 K (kcal/mol): -1657.4263440111
Atomization energy at 298.15 K (kcal/mol): -1665.9378760871
Atomization enthalpy at 298.15 K (kcal/mol): -1675.420792095
Atomization free energy at 298.15 K (kcal/mol): -1544.601480829