Molecule SMILES: CCC(OC=O)C#CC
Rotational constants A, B, C (GHz): 1.70882, 1.03259, 0.66876
Dipole moment mu (Debye): 4.302
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1695.608
Zero-point vibrational energy (Hartree): 0.155355
Internal energy at 0 K (Hartree): -423.030351
Internal energy at 298.15 K (Hartree): -423.019291
Enthalpy at 298.15 K (Hartree): -423.018347
Free energy at 298.15 K (Hartree): -423.069397
Heat capacity at 298.15 K (cal/mol K): 36.659
Atomization energy at 0 K (kcal/mol): -1864.3662620311
Atomization energy at 298.15 K (kcal/mol): -1874.31290719
Atomization enthalpy at 298.15 K (kcal/mol): -1884.981815208
Atomization free energy at 298.15 K (kcal/mol): -1739.357056596