Molecule SMILES: N=C1OCCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.3717, 1.18567, 0.89742
Dipole moment mu (Debye): 3.9601
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1213.4919
Zero-point vibrational energy (Hartree): 0.114718
Internal energy at 0 K (Hartree): -416.84679
Internal energy at 298.15 K (Hartree): -416.839173
Enthalpy at 298.15 K (Hartree): -416.838228
Free energy at 298.15 K (Hartree): -416.879233
Heat capacity at 298.15 K (cal/mol K): 28.258
Atomization energy at 0 K (kcal/mol): -1588.990212471
Atomization energy at 298.15 K (kcal/mol): -1597.542532632
Atomization enthalpy at 298.15 K (kcal/mol): -1605.838829121
Atomization free energy at 298.15 K (kcal/mol): -1486.219298487