Molecule SMILES: OC1(CC1)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.19515, 1.49295, 1.05926
Dipole moment mu (Debye): 4.564
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1133.8295
Zero-point vibrational energy (Hartree): 0.121289
Internal energy at 0 K (Hartree): -437.879686
Internal energy at 298.15 K (Hartree): -437.870443
Enthalpy at 298.15 K (Hartree): -437.869499
Free energy at 298.15 K (Hartree): -437.914374
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1621.5610671161
Atomization energy at 298.15 K (kcal/mol): -1629.9816103871
Atomization enthalpy at 298.15 K (kcal/mol): -1638.87153039
Atomization free energy at 298.15 K (kcal/mol): -1513.565513198