Molecule SMILES: CC(C)OCC(C)C#N
Rotational constants A, B, C (GHz): 3.48892, 0.69732, 0.66755
Dipole moment mu (Debye): 4.0369
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1789.3524
Zero-point vibrational energy (Hartree): 0.191302
Internal energy at 0 K (Hartree): -404.371497
Internal energy at 298.15 K (Hartree): -404.360375
Enthalpy at 298.15 K (Hartree): -404.359431
Free energy at 298.15 K (Hartree): -404.408886
Heat capacity at 298.15 K (cal/mol K): 39.128
Atomization energy at 0 K (kcal/mol): -2065.824888936
Atomization energy at 298.15 K (kcal/mol): -2078.398286769
Atomization enthalpy at 298.15 K (kcal/mol): -2090.846182802
Atomization free energy at 298.15 K (kcal/mol): -1919.667375183