Molecule SMILES: OCC1C2COC12C#N
Rotational constants A, B, C (GHz): 2.20109, 1.45418, 1.06312
Dipole moment mu (Debye): 4.2634
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1143.6354
Zero-point vibrational energy (Hartree): 0.123951
Internal energy at 0 K (Hartree): -437.839382
Internal energy at 298.15 K (Hartree): -437.831029
Enthalpy at 298.15 K (Hartree): -437.830085
Free energy at 298.15 K (Hartree): -437.872861
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1596.2699443801
Atomization energy at 298.15 K (kcal/mol): -1605.2489706611
Atomization enthalpy at 298.15 K (kcal/mol): -1614.138890664
Atomization free energy at 298.15 K (kcal/mol): -1487.515732081