Molecule SMILES: C(C(=O)C#CC(=O)N)O
Rotational constants A, B, C (GHz): 4.70963, 0.60096, 0.55777
Dipole moment mu (Debye): 3.0494
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1876.6858
Zero-point vibrational energy (Hartree): 0.097571
Internal energy at 0 K (Hartree): -473.820299
Internal energy at 298.15 K (Hartree): -473.810106
Enthalpy at 298.15 K (Hartree): -473.809162
Free energy at 298.15 K (Hartree): -473.857794
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1447.961957284
Atomization energy at 298.15 K (kcal/mol): -1454.0086340081
Atomization enthalpy at 298.15 K (kcal/mol): -1461.712562001
Atomization free energy at 298.15 K (kcal/mol): -1354.842759229