Molecule SMILES: CCC(=O)CC#CC#N
Rotational constants A, B, C (GHz): 6.98142, 0.56181, 0.52547
Dipole moment mu (Debye): 6.8279
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 2005.1148
Zero-point vibrational energy (Hartree): 0.12132
Internal energy at 0 K (Hartree): -400.760112
Internal energy at 298.15 K (Hartree): -400.750099
Enthalpy at 298.15 K (Hartree): -400.749155
Free energy at 298.15 K (Hartree): -400.797301
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1683.2031587131
Atomization energy at 298.15 K (kcal/mol): -1691.141147563
Atomization enthalpy at 298.15 K (kcal/mol): -1700.031067566
Atomization free energy at 298.15 K (kcal/mol): -1577.033028476