Molecule SMILES: NC(CO)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.64909, 1.15437, 0.98317
Dipole moment mu (Debye): 4.9523
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1238.6882
Zero-point vibrational energy (Hartree): 0.133835
Internal energy at 0 K (Hartree): -417.970795
Internal energy at 298.15 K (Hartree): -417.960872
Enthalpy at 298.15 K (Hartree): -417.959928
Free energy at 298.15 K (Hartree): -418.005471
Heat capacity at 298.15 K (cal/mol K): 36.132
Atomization energy at 0 K (kcal/mol): -1666.4618461021
Atomization energy at 298.15 K (kcal/mol): -1675.344235997
Atomization enthalpy at 298.15 K (kcal/mol): -1684.827152005
Atomization free energy at 298.15 K (kcal/mol): -1551.721197943