Molecule SMILES: O=C1CC(=O)C(N1)C#C
Rotational constants A, B, C (GHz): 2.55036, 1.41161, 1.00964
Dipole moment mu (Debye): 2.0881
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1124.9907
Zero-point vibrational energy (Hartree): 0.099548
Internal energy at 0 K (Hartree): -436.706106
Internal energy at 298.15 K (Hartree): -436.697872
Enthalpy at 298.15 K (Hartree): -436.696928
Free energy at 298.15 K (Hartree): -436.739984
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1512.9806748101
Atomization energy at 298.15 K (kcal/mol): -1520.2572691741
Atomization enthalpy at 298.15 K (kcal/mol): -1527.961197167
Atomization free energy at 298.15 K (kcal/mol): -1417.847800374