Molecule SMILES: CCC(OCC#N)C#N
Rotational constants A, B, C (GHz): 1.82536, 1.25996, 0.86994
Dipole moment mu (Debye): 2.7044
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.3198
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1356.7204
Zero-point vibrational energy (Hartree): 0.134071
Internal energy at 0 K (Hartree): -418.021721
Internal energy at 298.15 K (Hartree): -418.011838
Enthalpy at 298.15 K (Hartree): -418.010894
Free energy at 298.15 K (Hartree): -418.057735
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1698.4183694361
Atomization energy at 298.15 K (kcal/mol): -1707.325859691
Atomization enthalpy at 298.15 K (kcal/mol): -1716.808775699
Atomization free energy at 298.15 K (kcal/mol): -1584.517328319