Molecule SMILES: CC(C)C#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.13386, 0.73671, 0.62259
Dipole moment mu (Debye): 5.4966
Isotropic polarizability alpha (Bohr^3): 84.0
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.1043
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1755.4037
Zero-point vibrational energy (Hartree): 0.121504
Internal energy at 0 K (Hartree): -400.74492
Internal energy at 298.15 K (Hartree): -400.734867
Enthalpy at 298.15 K (Hartree): -400.733923
Free energy at 298.15 K (Hartree): -400.782257
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1673.670041985
Atomization energy at 298.15 K (kcal/mol): -1681.5829304751
Atomization enthalpy at 298.15 K (kcal/mol): -1690.472850478
Atomization free energy at 298.15 K (kcal/mol): -1567.5927830801