Molecule SMILES: CCCOC(CC)C#N
Rotational constants A, B, C (GHz): 2.07949, 0.89003, 0.65304
Dipole moment mu (Debye): 3.4424
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1784.8805
Zero-point vibrational energy (Hartree): 0.191722
Internal energy at 0 K (Hartree): -404.366594
Internal energy at 298.15 K (Hartree): -404.355458
Enthalpy at 298.15 K (Hartree): -404.354513
Free energy at 298.15 K (Hartree): -404.404012
Heat capacity at 298.15 K (cal/mol K): 38.542
Atomization energy at 0 K (kcal/mol): -2062.7482123091
Atomization energy at 298.15 K (kcal/mol): -2075.312825016
Atomization enthalpy at 298.15 K (kcal/mol): -2087.76009354
Atomization free energy at 298.15 K (kcal/mol): -1916.6088963171