Molecule SMILES: CC1(OC1C1CN1)C#N
Rotational constants A, B, C (GHz): 4.19335, 1.01535, 0.91935
Dipole moment mu (Debye): 2.8258
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1269.4275
Zero-point vibrational energy (Hartree): 0.135254
Internal energy at 0 K (Hartree): -417.970215
Internal energy at 298.15 K (Hartree): -417.961451
Enthalpy at 298.15 K (Hartree): -417.960507
Free energy at 298.15 K (Hartree): -418.00379
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -1666.0978908821
Atomization energy at 298.15 K (kcal/mol): -1675.707563708
Atomization enthalpy at 298.15 K (kcal/mol): -1685.190479716
Atomization free energy at 298.15 K (kcal/mol): -1550.6663553141