Molecule SMILES: OCC12CC(C1)(O2)C#N
Rotational constants A, B, C (GHz): 4.68908, 0.99122, 0.94717
Dipole moment mu (Debye): 3.5923
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1231.7581
Zero-point vibrational energy (Hartree): 0.123374
Internal energy at 0 K (Hartree): -437.822094
Internal energy at 298.15 K (Hartree): -437.813902
Enthalpy at 298.15 K (Hartree): -437.812957
Free energy at 298.15 K (Hartree): -437.855065
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1585.4215687881
Atomization energy at 298.15 K (kcal/mol): -1594.501624018
Atomization enthalpy at 298.15 K (kcal/mol): -1603.390916512
Atomization free energy at 298.15 K (kcal/mol): -1476.3485819171