Molecule SMILES: CC(=O)NC(C=O)C#C
Rotational constants A, B, C (GHz): 2.21068, 1.14098, 0.87181
Dipole moment mu (Debye): 1.7873
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1348.9598
Zero-point vibrational energy (Hartree): 0.120035
Internal energy at 0 K (Hartree): -437.888729
Internal energy at 298.15 K (Hartree): -437.878499
Enthalpy at 298.15 K (Hartree): -437.877555
Free energy at 298.15 K (Hartree): -437.926464
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1627.2356310031
Atomization energy at 298.15 K (kcal/mol): -1635.036822891
Atomization enthalpy at 298.15 K (kcal/mol): -1643.926742894
Atomization free energy at 298.15 K (kcal/mol): -1521.1520970081