Molecule SMILES: CCC1(CN1)C(O)C#N
Rotational constants A, B, C (GHz): 1.90905, 1.6964, 1.04337
Dipole moment mu (Debye): 4.8228
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1182.0154
Zero-point vibrational energy (Hartree): 0.15869
Internal energy at 0 K (Hartree): -419.191714
Internal energy at 298.15 K (Hartree): -419.182242
Enthalpy at 298.15 K (Hartree): -419.181298
Free energy at 298.15 K (Hartree): -419.22624
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1804.747886959
Atomization energy at 298.15 K (kcal/mol): -1815.690388901
Atomization enthalpy at 298.15 K (kcal/mol): -1826.3592969191
Atomization free energy at 298.15 K (kcal/mol): -1676.5421506781