Molecule SMILES: CC(CC(=O)C#N)C#C
Rotational constants A, B, C (GHz): 3.39494, 0.83614, 0.72767
Dipole moment mu (Debye): 3.0038
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1508.4744
Zero-point vibrational energy (Hartree): 0.120656
Internal energy at 0 K (Hartree): -400.738086
Internal energy at 298.15 K (Hartree): -400.728234
Enthalpy at 298.15 K (Hartree): -400.72729
Free energy at 298.15 K (Hartree): -400.773727
Heat capacity at 298.15 K (cal/mol K): 34.4
Atomization energy at 0 K (kcal/mol): -1669.3816454791
Atomization energy at 298.15 K (kcal/mol): -1677.420663278
Atomization enthalpy at 298.15 K (kcal/mol): -1686.310583281
Atomization free energy at 298.15 K (kcal/mol): -1562.24013131