Molecule SMILES: CC(C#N)C(CO)C#N
Rotational constants A, B, C (GHz): 2.2783, 1.20691, 0.83469
Dipole moment mu (Debye): 5.1785
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2998
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1334.537
Zero-point vibrational energy (Hartree): 0.134654
Internal energy at 0 K (Hartree): -418.029354
Internal energy at 298.15 K (Hartree): -418.019448
Enthalpy at 298.15 K (Hartree): -418.018504
Free energy at 298.15 K (Hartree): -418.064711
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1703.2081456331
Atomization energy at 298.15 K (kcal/mol): -1712.1012031811
Atomization enthalpy at 298.15 K (kcal/mol): -1721.584119189
Atomization free energy at 298.15 K (kcal/mol): -1588.894831103