Molecule SMILES: CC(O)(CCCO)C#N
Rotational constants A, B, C (GHz): 3.35562, 0.71147, 0.67158
Dipole moment mu (Debye): 3.4023
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1708.515
Zero-point vibrational energy (Hartree): 0.167811
Internal energy at 0 K (Hartree): -440.2934
Internal energy at 298.15 K (Hartree): -440.282465
Enthalpy at 298.15 K (Hartree): -440.281521
Free energy at 298.15 K (Hartree): -440.329874
Heat capacity at 298.15 K (cal/mol K): 38.686
Atomization energy at 0 K (kcal/mol): -1880.4850857141
Atomization energy at 298.15 K (kcal/mol): -1891.398094733
Atomization enthalpy at 298.15 K (kcal/mol): -1902.659998756
Atomization free energy at 298.15 K (kcal/mol): -1746.8683393261