Molecule SMILES: C#CC(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 1.84537, 1.79335, 0.98503
Dipole moment mu (Debye): 2.8807
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1149.4688
Zero-point vibrational energy (Hartree): 0.110981
Internal energy at 0 K (Hartree): -453.979544
Internal energy at 298.15 K (Hartree): -453.970205
Enthalpy at 298.15 K (Hartree): -453.96926
Free energy at 298.15 K (Hartree): -454.014146
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -1535.618689494
Atomization energy at 298.15 K (kcal/mol): -1543.089811648
Atomization enthalpy at 298.15 K (kcal/mol): -1551.386108137
Atomization free energy at 298.15 K (kcal/mol): -1433.946543769