Molecule SMILES: C#CC(CC(=O)N)C#C
Rotational constants A, B, C (GHz): 2.47195, 1.05859, 0.86626
Dipole moment mu (Debye): 3.5011
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1351.4932
Zero-point vibrational energy (Hartree): 0.120762
Internal energy at 0 K (Hartree): -400.710002
Internal energy at 298.15 K (Hartree): -400.699919
Enthalpy at 298.15 K (Hartree): -400.698974
Free energy at 298.15 K (Hartree): -400.745885
Heat capacity at 298.15 K (cal/mol K): 36.059
Atomization energy at 0 K (kcal/mol): -1651.758682723
Atomization energy at 298.15 K (kcal/mol): -1659.652745943
Atomization enthalpy at 298.15 K (kcal/mol): -1668.542038437
Atomization free energy at 298.15 K (kcal/mol): -1544.769025732