Molecule SMILES: CC(C)C(=O)C#CC#N
Rotational constants A, B, C (GHz): 3.97847, 0.71162, 0.6345
Dipole moment mu (Debye): 3.9382
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1709.4289
Zero-point vibrational energy (Hartree): 0.121647
Internal energy at 0 K (Hartree): -400.754424
Internal energy at 298.15 K (Hartree): -400.744524
Enthalpy at 298.15 K (Hartree): -400.74358
Free energy at 298.15 K (Hartree): -400.790397
Heat capacity at 298.15 K (cal/mol K): 33.93
Atomization energy at 0 K (kcal/mol): -1679.633887521
Atomization energy at 298.15 K (kcal/mol): -1687.6427848881
Atomization enthalpy at 298.15 K (kcal/mol): -1696.532704891
Atomization free energy at 298.15 K (kcal/mol): -1572.70070634