Molecule SMILES: CNC(CO)(C=O)C#C
Rotational constants A, B, C (GHz): 1.93868, 1.42641, 1.15228
Dipole moment mu (Debye): 2.2527
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1175.5919
Zero-point vibrational energy (Hartree): 0.144525
Internal energy at 0 K (Hartree): -439.035879
Internal energy at 298.15 K (Hartree): -439.025694
Enthalpy at 298.15 K (Hartree): -439.02475
Free energy at 298.15 K (Hartree): -439.070932
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -1719.2309604391
Atomization energy at 298.15 K (kcal/mol): -1728.83749572
Atomization enthalpy at 298.15 K (kcal/mol): -1738.913407733
Atomization free energy at 298.15 K (kcal/mol): -1598.093485534