Molecule SMILES: C(C#CC(=O)N)OC=O
Rotational constants A, B, C (GHz): 4.00593, 0.62037, 0.54686
Dipole moment mu (Debye): 6.6424
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1874.5918
Zero-point vibrational energy (Hartree): 0.098214
Internal energy at 0 K (Hartree): -473.834203
Internal energy at 298.15 K (Hartree): -473.824254
Enthalpy at 298.15 K (Hartree): -473.82331
Free energy at 298.15 K (Hartree): -473.872436
Heat capacity at 298.15 K (cal/mol K): 32.29
Atomization energy at 0 K (kcal/mol): -1456.6868424201
Atomization energy at 298.15 K (kcal/mol): -1462.8866313401
Atomization enthalpy at 298.15 K (kcal/mol): -1470.590559333
Atomization free energy at 298.15 K (kcal/mol): -1364.030746007