Molecule SMILES: C(C#CC(=O)N)NC=O
Rotational constants A, B, C (GHz): 5.21285, 0.54304, 0.51945
Dipole moment mu (Debye): 2.601
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 2019.2748
Zero-point vibrational energy (Hartree): 0.111171
Internal energy at 0 K (Hartree): -453.967412
Internal energy at 298.15 K (Hartree): -453.957317
Enthalpy at 298.15 K (Hartree): -453.956373
Free energy at 298.15 K (Hartree): -454.005369
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1528.0057503061
Atomization energy at 298.15 K (kcal/mol): -1535.002475656
Atomization enthalpy at 298.15 K (kcal/mol): -1543.299399654
Atomization free energy at 298.15 K (kcal/mol): -1428.438897276