Molecule SMILES: CC(=O)NCC(=O)C#C
Rotational constants A, B, C (GHz): 4.48073, 0.74414, 0.6432
Dipole moment mu (Debye): 1.9907
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1655.583
Zero-point vibrational energy (Hartree): 0.120319
Internal energy at 0 K (Hartree): -437.899567
Internal energy at 298.15 K (Hartree): -437.889271
Enthalpy at 298.15 K (Hartree): -437.888327
Free energy at 298.15 K (Hartree): -437.938637
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1634.036573545
Atomization energy at 298.15 K (kcal/mol): -1641.796349839
Atomization enthalpy at 298.15 K (kcal/mol): -1650.686269842
Atomization free energy at 298.15 K (kcal/mol): -1528.790764065