Molecule SMILES: NC(C#C)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.72929, 1.05311, 0.83413
Dipole moment mu (Debye): 1.4006
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1353.6861
Zero-point vibrational energy (Hartree): 0.110002
Internal energy at 0 K (Hartree): -453.923569
Internal energy at 298.15 K (Hartree): -453.913793
Enthalpy at 298.15 K (Hartree): -453.912849
Free energy at 298.15 K (Hartree): -453.959498
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1500.493873219
Atomization energy at 298.15 K (kcal/mol): -1507.69077394
Atomization enthalpy at 298.15 K (kcal/mol): -1515.987697938
Atomization free energy at 298.15 K (kcal/mol): -1399.654431937