Molecule SMILES: CNC(=O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.30945, 1.29758, 0.86089
Dipole moment mu (Debye): 1.6126
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1300.8844
Zero-point vibrational energy (Hartree): 0.120677
Internal energy at 0 K (Hartree): -437.886016
Internal energy at 298.15 K (Hartree): -437.875941
Enthalpy at 298.15 K (Hartree): -437.874997
Free energy at 298.15 K (Hartree): -437.922022
Heat capacity at 298.15 K (cal/mol K): 34.399
Atomization energy at 0 K (kcal/mol): -1625.533199086
Atomization energy at 298.15 K (kcal/mol): -1633.431654869
Atomization enthalpy at 298.15 K (kcal/mol): -1642.321574872
Atomization free energy at 298.15 K (kcal/mol): -1518.36470203