Molecule SMILES: OC1CC2(O)C(C#N)C12
Rotational constants A, B, C (GHz): 2.20377, 1.68234, 1.17774
Dipole moment mu (Debye): 3.9557
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1050.0981
Zero-point vibrational energy (Hartree): 0.123289
Internal energy at 0 K (Hartree): -437.858323
Internal energy at 298.15 K (Hartree): -437.84984
Enthalpy at 298.15 K (Hartree): -437.848896
Free energy at 298.15 K (Hartree): -437.891181
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1608.1555923491
Atomization energy at 298.15 K (kcal/mol): -1617.05304246
Atomization enthalpy at 298.15 K (kcal/mol): -1625.9429624631
Atomization free energy at 298.15 K (kcal/mol): -1499.011696961