Molecule SMILES: CC(=O)C(=O)NCC#C
Rotational constants A, B, C (GHz): 3.70034, 0.82876, 0.72417
Dipole moment mu (Debye): 0.8743
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1538.3629
Zero-point vibrational energy (Hartree): 0.120914
Internal energy at 0 K (Hartree): -437.899113
Internal energy at 298.15 K (Hartree): -437.889095
Enthalpy at 298.15 K (Hartree): -437.888151
Free energy at 298.15 K (Hartree): -437.935727
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1633.7516844591
Atomization energy at 298.15 K (kcal/mol): -1641.685908255
Atomization enthalpy at 298.15 K (kcal/mol): -1650.575828258
Atomization free energy at 298.15 K (kcal/mol): -1526.964712875