Molecule SMILES: CC(CCO)CCC#N
Rotational constants A, B, C (GHz): 4.26731, 0.54228, 0.49829
Dipole moment mu (Debye): 5.2899
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 2148.8293
Zero-point vibrational energy (Hartree): 0.192334
Internal energy at 0 K (Hartree): -404.366934
Internal energy at 298.15 K (Hartree): -404.355782
Enthalpy at 298.15 K (Hartree): -404.354838
Free energy at 298.15 K (Hartree): -404.404586
Heat capacity at 298.15 K (cal/mol K): 38.747
Atomization energy at 0 K (kcal/mol): -2062.9615653691
Atomization energy at 298.15 K (kcal/mol): -2075.516137932
Atomization enthalpy at 298.15 K (kcal/mol): -2087.964033965
Atomization free energy at 298.15 K (kcal/mol): -1916.969086483