Molecule SMILES: CC#CC(C)COC=O
Rotational constants A, B, C (GHz): 5.03762, 0.58272, 0.54695
Dipole moment mu (Debye): 4.3425
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1998.9825
Zero-point vibrational energy (Hartree): 0.155732
Internal energy at 0 K (Hartree): -423.030208
Internal energy at 298.15 K (Hartree): -423.019203
Enthalpy at 298.15 K (Hartree): -423.018259
Free energy at 298.15 K (Hartree): -423.069684
Heat capacity at 298.15 K (cal/mol K): 36.431
Atomization energy at 0 K (kcal/mol): -1864.2765282441
Atomization energy at 298.15 K (kcal/mol): -1874.2576863981
Atomization enthalpy at 298.15 K (kcal/mol): -1884.926594416
Atomization free energy at 298.15 K (kcal/mol): -1739.5371516791