Molecule SMILES: OCC1C2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.43478, 1.39309, 1.06175
Dipole moment mu (Debye): 3.0248
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1131.929
Zero-point vibrational energy (Hartree): 0.12366
Internal energy at 0 K (Hartree): -437.833038
Internal energy at 298.15 K (Hartree): -437.824664
Enthalpy at 298.15 K (Hartree): -437.82372
Free energy at 298.15 K (Hartree): -437.866544
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1592.2890272841
Atomization energy at 298.15 K (kcal/mol): -1601.254875876
Atomization enthalpy at 298.15 K (kcal/mol): -1610.144795879
Atomization free energy at 298.15 K (kcal/mol): -1483.551757728