Molecule SMILES: C(CC(C#N)C#N)CO
Rotational constants A, B, C (GHz): 2.82235, 0.75156, 0.61559
Dipole moment mu (Debye): 4.8559
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1720.7761
Zero-point vibrational energy (Hartree): 0.134612
Internal energy at 0 K (Hartree): -418.021747
Internal energy at 298.15 K (Hartree): -418.011684
Enthalpy at 298.15 K (Hartree): -418.01074
Free energy at 298.15 K (Hartree): -418.057997
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1698.4346846701
Atomization energy at 298.15 K (kcal/mol): -1707.2292233051
Atomization enthalpy at 298.15 K (kcal/mol): -1716.712139313
Atomization free energy at 298.15 K (kcal/mol): -1584.6817356771