Molecule SMILES: CC(CO)(CC#N)C#C
Rotational constants A, B, C (GHz): 2.59386, 1.12905, 0.96153
Dipole moment mu (Debye): 2.9812
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1269.4871
Zero-point vibrational energy (Hartree): 0.14465
Internal energy at 0 K (Hartree): -401.927942
Internal energy at 298.15 K (Hartree): -401.917786
Enthalpy at 298.15 K (Hartree): -401.916842
Free energy at 298.15 K (Hartree): -401.962886
Heat capacity at 298.15 K (cal/mol K): 36.865
Atomization energy at 0 K (kcal/mol): -1788.175374269
Atomization energy at 298.15 K (kcal/mol): -1797.80073482
Atomization enthalpy at 298.15 K (kcal/mol): -1807.876646833
Atomization free energy at 298.15 K (kcal/mol): -1667.2255245551