Molecule SMILES: CCCOC(C#N)C#N
Rotational constants A, B, C (GHz): 2.74718, 0.82609, 0.66075
Dipole moment mu (Debye): 4.712
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.3125
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1667.8923
Zero-point vibrational energy (Hartree): 0.133641
Internal energy at 0 K (Hartree): -418.009925
Internal energy at 298.15 K (Hartree): -417.999858
Enthalpy at 298.15 K (Hartree): -417.998914
Free energy at 298.15 K (Hartree): -418.046283
Heat capacity at 298.15 K (cal/mol K): 33.972
Atomization energy at 0 K (kcal/mol): -1691.0162732721
Atomization energy at 298.15 K (kcal/mol): -1699.808301871
Atomization enthalpy at 298.15 K (kcal/mol): -1709.291217879
Atomization free energy at 298.15 K (kcal/mol): -1577.3310952511