Molecule SMILES: N=COC(CC#N)C#C
Rotational constants A, B, C (GHz): 1.78336, 1.30724, 0.786
Dipole moment mu (Debye): 5.2636
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1378.6298
Zero-point vibrational energy (Hartree): 0.109885
Internal energy at 0 K (Hartree): -416.773843
Internal energy at 298.15 K (Hartree): -416.764268
Enthalpy at 298.15 K (Hartree): -416.763323
Free energy at 298.15 K (Hartree): -416.809746
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -1543.215313448
Atomization energy at 298.15 K (kcal/mol): -1550.538970987
Atomization enthalpy at 298.15 K (kcal/mol): -1558.835267476
Atomization free energy at 298.15 K (kcal/mol): -1442.615580604