Molecule SMILES: NC(=O)COC(=N)C#C
Rotational constants A, B, C (GHz): 4.10746, 0.80543, 0.68311
Dipole moment mu (Debye): 2.626
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1553.6027
Zero-point vibrational energy (Hartree): 0.109861
Internal energy at 0 K (Hartree): -453.936791
Internal energy at 298.15 K (Hartree): -453.926922
Enthalpy at 298.15 K (Hartree): -453.925978
Free energy at 298.15 K (Hartree): -453.973487
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1508.7907972171
Atomization energy at 298.15 K (kcal/mol): -1515.929339601
Atomization enthalpy at 298.15 K (kcal/mol): -1524.226263599
Atomization free energy at 298.15 K (kcal/mol): -1408.432655338