Molecule SMILES: CC1OC(=NC1C)C#N
Rotational constants A, B, C (GHz): 3.26086, 1.16278, 0.94085
Dipole moment mu (Debye): 5.2772
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1248.1108
Zero-point vibrational energy (Hartree): 0.135889
Internal energy at 0 K (Hartree): -418.039296
Internal energy at 298.15 K (Hartree): -418.030579
Enthalpy at 298.15 K (Hartree): -418.029635
Free energy at 298.15 K (Hartree): -418.073259
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1709.446840111
Atomization energy at 298.15 K (kcal/mol): -1719.08600586
Atomization enthalpy at 298.15 K (kcal/mol): -1728.568921868
Atomization free energy at 298.15 K (kcal/mol): -1594.2587780351