Molecule SMILES: CC#CC(C)C(=O)CO
Rotational constants A, B, C (GHz): 2.19229, 0.97518, 0.69906
Dipole moment mu (Debye): 3.252
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1614.5961
Zero-point vibrational energy (Hartree): 0.155075
Internal energy at 0 K (Hartree): -423.021639
Internal energy at 298.15 K (Hartree): -423.010578
Enthalpy at 298.15 K (Hartree): -423.009634
Free energy at 298.15 K (Hartree): -423.060553
Heat capacity at 298.15 K (cal/mol K): 37.517
Atomization energy at 0 K (kcal/mol): -1858.8994036231
Atomization energy at 298.15 K (kcal/mol): -1868.8454212731
Atomization enthalpy at 298.15 K (kcal/mol): -1879.514329291
Atomization free energy at 298.15 K (kcal/mol): -1733.8073670001