Molecule SMILES: C#CC(C=O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.65491, 1.51592, 1.37546
Dipole moment mu (Debye): 2.99
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1066.1952
Zero-point vibrational energy (Hartree): 0.072425
Internal energy at 0 K (Hartree): -398.270833
Internal energy at 298.15 K (Hartree): -398.261486
Enthalpy at 298.15 K (Hartree): -398.260541
Free energy at 298.15 K (Hartree): -398.305272
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1376.86142253
Atomization energy at 298.15 K (kcal/mol): -1381.663121398
Atomization enthalpy at 298.15 K (kcal/mol): -1388.180429872
Atomization free energy at 298.15 K (kcal/mol): -1295.707566087