Molecule SMILES: CC(CCO)(C#N)C#N
Rotational constants A, B, C (GHz): 2.12541, 1.09383, 0.92043
Dipole moment mu (Debye): 4.9104
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1333.1796
Zero-point vibrational energy (Hartree): 0.133866
Internal energy at 0 K (Hartree): -418.021803
Internal energy at 298.15 K (Hartree): -418.011602
Enthalpy at 298.15 K (Hartree): -418.010658
Free energy at 298.15 K (Hartree): -418.057329
Heat capacity at 298.15 K (cal/mol K): 35.366
Atomization energy at 0 K (kcal/mol): -1698.469825174
Atomization energy at 298.15 K (kcal/mol): -1707.177767567
Atomization enthalpy at 298.15 K (kcal/mol): -1716.660683575
Atomization free energy at 298.15 K (kcal/mol): -1584.262559665