Molecule SMILES: NC(C#C)C(CO)C#N
Rotational constants A, B, C (GHz): 2.26171, 1.21844, 0.83889
Dipole moment mu (Debye): 2.906
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1331.0151
Zero-point vibrational energy (Hartree): 0.134033
Internal energy at 0 K (Hartree): -417.965218
Internal energy at 298.15 K (Hartree): -417.955106
Enthalpy at 298.15 K (Hartree): -417.954162
Free energy at 298.15 K (Hartree): -418.000586
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -1662.962228409
Atomization energy at 298.15 K (kcal/mol): -1671.7260191031
Atomization enthalpy at 298.15 K (kcal/mol): -1681.208935111
Atomization free energy at 298.15 K (kcal/mol): -1548.655816478