Molecule SMILES: OC(C#C)C(=O)NC=O
Rotational constants A, B, C (GHz): 2.87381, 1.09639, 0.82326
Dipole moment mu (Debye): 4.7171
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1302.5735
Zero-point vibrational energy (Hartree): 0.097939
Internal energy at 0 K (Hartree): -473.824272
Internal energy at 298.15 K (Hartree): -473.815069
Enthalpy at 298.15 K (Hartree): -473.814125
Free energy at 298.15 K (Hartree): -473.85915
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1450.4550505411
Atomization energy at 298.15 K (kcal/mol): -1457.122961175
Atomization enthalpy at 298.15 K (kcal/mol): -1464.826889168
Atomization free energy at 298.15 K (kcal/mol): -1355.6936614331