Molecule SMILES: CC(=O)C(CC#C)C#N
Rotational constants A, B, C (GHz): 2.51197, 1.13512, 0.8317
Dipole moment mu (Debye): 2.3096
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1346.8952
Zero-point vibrational energy (Hartree): 0.120401
Internal energy at 0 K (Hartree): -400.747648
Internal energy at 298.15 K (Hartree): -400.737673
Enthalpy at 298.15 K (Hartree): -400.736729
Free energy at 298.15 K (Hartree): -400.783771
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1675.3818865371
Atomization energy at 298.15 K (kcal/mol): -1683.343720729
Atomization enthalpy at 298.15 K (kcal/mol): -1692.233640732
Atomization free energy at 298.15 K (kcal/mol): -1568.542831706