Molecule SMILES: OCC1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 5.16977, 0.90597, 0.83834
Dipole moment mu (Debye): 4.6392
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1329.3954
Zero-point vibrational energy (Hartree): 0.123298
Internal energy at 0 K (Hartree): -437.84732
Internal energy at 298.15 K (Hartree): -437.838845
Enthalpy at 298.15 K (Hartree): -437.837901
Free energy at 298.15 K (Hartree): -437.880822
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1601.2511108221
Atomization energy at 298.15 K (kcal/mol): -1610.153581005
Atomization enthalpy at 298.15 K (kcal/mol): -1619.043501008
Atomization free energy at 298.15 K (kcal/mol): -1492.51133123