Molecule SMILES: CC(=O)NCC#CC#C
Rotational constants A, B, C (GHz): 4.88638, 0.56623, 0.54105
Dipole moment mu (Debye): 3.1579
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1993.1556
Zero-point vibrational energy (Hartree): 0.121216
Internal energy at 0 K (Hartree): -400.728303
Internal energy at 298.15 K (Hartree): -400.718063
Enthalpy at 298.15 K (Hartree): -400.717119
Free energy at 298.15 K (Hartree): -400.765797
Heat capacity at 298.15 K (cal/mol K): 35.068
Atomization energy at 0 K (kcal/mol): -1663.242724932
Atomization energy at 298.15 K (kcal/mol): -1671.038269239
Atomization enthalpy at 298.15 K (kcal/mol): -1679.928189242
Atomization free energy at 298.15 K (kcal/mol): -1557.2639849401