Molecule SMILES: CC(C#C)(C#C)C(=O)N
Rotational constants A, B, C (GHz): 1.77729, 1.6086, 1.27611
Dipole moment mu (Debye): 3.0563
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1104.4986
Zero-point vibrational energy (Hartree): 0.120006
Internal energy at 0 K (Hartree): -400.709522
Internal energy at 298.15 K (Hartree): -400.699348
Enthalpy at 298.15 K (Hartree): -400.698404
Free energy at 298.15 K (Hartree): -400.744522
Heat capacity at 298.15 K (cal/mol K): 37.249
Atomization energy at 0 K (kcal/mol): -1651.4574784031
Atomization energy at 298.15 K (kcal/mol): -1659.2944383041
Atomization enthalpy at 298.15 K (kcal/mol): -1668.184358307
Atomization free energy at 298.15 K (kcal/mol): -1543.9137309651