Molecule SMILES: NC12COC1CC2C#N
Rotational constants A, B, C (GHz): 2.4081, 1.47132, 1.34147
Dipole moment mu (Debye): 3.7196
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1039.2138
Zero-point vibrational energy (Hartree): 0.136725
Internal energy at 0 K (Hartree): -417.978482
Internal energy at 298.15 K (Hartree): -417.970298
Enthalpy at 298.15 K (Hartree): -417.969353
Free energy at 298.15 K (Hartree): -418.011519
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1671.285507785
Atomization energy at 298.15 K (kcal/mol): -1681.259135831
Atomization enthalpy at 298.15 K (kcal/mol): -1690.74142433
Atomization free energy at 298.15 K (kcal/mol): -1555.516372375