Molecule SMILES: OC1CC2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.67632, 1.70044, 1.27314
Dipole moment mu (Debye): 5.0462
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 985.7421
Zero-point vibrational energy (Hartree): 0.125467
Internal energy at 0 K (Hartree): -437.871242
Internal energy at 298.15 K (Hartree): -437.863895
Enthalpy at 298.15 K (Hartree): -437.862951
Free energy at 298.15 K (Hartree): -437.902951
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1616.2623811201
Atomization energy at 298.15 K (kcal/mol): -1625.8726814551
Atomization enthalpy at 298.15 K (kcal/mol): -1634.762601458
Atomization free energy at 298.15 K (kcal/mol): -1506.397477891