Molecule SMILES: O=CCNC(C=O)C#C
Rotational constants A, B, C (GHz): 2.93619, 0.83239, 0.68162
Dipole moment mu (Debye): 3.8196
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1569.2618
Zero-point vibrational energy (Hartree): 0.119639
Internal energy at 0 K (Hartree): -437.841421
Internal energy at 298.15 K (Hartree): -437.831373
Enthalpy at 298.15 K (Hartree): -437.830429
Free energy at 298.15 K (Hartree): -437.877964
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1597.5494352311
Atomization energy at 298.15 K (kcal/mol): -1605.464833757
Atomization enthalpy at 298.15 K (kcal/mol): -1614.35475376
Atomization free energy at 298.15 K (kcal/mol): -1490.7179105081