Molecule SMILES: CCC(CCO)CC#N
Rotational constants A, B, C (GHz): 1.94656, 0.8813, 0.64514
Dipole moment mu (Debye): 3.4679
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1744.2729
Zero-point vibrational energy (Hartree): 0.192387
Internal energy at 0 K (Hartree): -404.367007
Internal energy at 298.15 K (Hartree): -404.355885
Enthalpy at 298.15 K (Hartree): -404.35494
Free energy at 298.15 K (Hartree): -404.404548
Heat capacity at 298.15 K (cal/mol K): 38.767
Atomization energy at 0 K (kcal/mol): -2063.0073735261
Atomization energy at 298.15 K (kcal/mol): -2075.5807713591
Atomization enthalpy at 298.15 K (kcal/mol): -2088.028039883
Atomization free energy at 298.15 K (kcal/mol): -1916.945241141