Molecule SMILES: C#CCC(=O)NCC#C
Rotational constants A, B, C (GHz): 2.32129, 1.00906, 0.74106
Dipole moment mu (Debye): 2.9544
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1480.8307
Zero-point vibrational energy (Hartree): 0.12098
Internal energy at 0 K (Hartree): -400.709857
Internal energy at 298.15 K (Hartree): -400.699945
Enthalpy at 298.15 K (Hartree): -400.699
Free energy at 298.15 K (Hartree): -400.746351
Heat capacity at 298.15 K (cal/mol K): 34.932
Atomization energy at 0 K (kcal/mol): -1651.6676939181
Atomization energy at 298.15 K (kcal/mol): -1659.6690611771
Atomization enthalpy at 298.15 K (kcal/mol): -1668.558353671
Atomization free energy at 298.15 K (kcal/mol): -1545.0614449261