Molecule SMILES: C(C#N)C(CC#N)CO
Rotational constants A, B, C (GHz): 3.34027, 0.88141, 0.73382
Dipole moment mu (Debye): 4.6536
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1463.1521
Zero-point vibrational energy (Hartree): 0.135061
Internal energy at 0 K (Hartree): -418.031785
Internal energy at 298.15 K (Hartree): -418.022092
Enthalpy at 298.15 K (Hartree): -418.021148
Free energy at 298.15 K (Hartree): -418.067146
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1704.7336200121
Atomization energy at 298.15 K (kcal/mol): -1713.7603369771
Atomization enthalpy at 298.15 K (kcal/mol): -1723.243252985
Atomization free energy at 298.15 K (kcal/mol): -1590.4228155181