Molecule SMILES: C#CC(=O)OCC(=O)N
Rotational constants A, B, C (GHz): 4.28173, 0.90084, 0.88163
Dipole moment mu (Debye): 2.9824
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1318.2083
Zero-point vibrational energy (Hartree): 0.098283
Internal energy at 0 K (Hartree): -473.838963
Internal energy at 298.15 K (Hartree): -473.829638
Enthalpy at 298.15 K (Hartree): -473.828694
Free energy at 298.15 K (Hartree): -473.874421
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1459.67378526
Atomization energy at 298.15 K (kcal/mol): -1466.265139796
Atomization enthalpy at 298.15 K (kcal/mol): -1473.969067789
Atomization free energy at 298.15 K (kcal/mol): -1365.276351372