Molecule SMILES: CC(C#C)C#CC(N)=O
Rotational constants A, B, C (GHz): 3.28978, 0.72913, 0.61652
Dipole moment mu (Debye): 3.4495
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1746.9348
Zero-point vibrational energy (Hartree): 0.120959
Internal energy at 0 K (Hartree): -400.716908
Internal energy at 298.15 K (Hartree): -400.706315
Enthalpy at 298.15 K (Hartree): -400.705371
Free energy at 298.15 K (Hartree): -400.754875
Heat capacity at 298.15 K (cal/mol K): 36.119
Atomization energy at 0 K (kcal/mol): -1656.0922598771
Atomization energy at 298.15 K (kcal/mol): -1663.6662935071
Atomization enthalpy at 298.15 K (kcal/mol): -1672.55621351
Atomization free energy at 298.15 K (kcal/mol): -1550.4103316421