Molecule SMILES: CC#CC(O)C(C)C
Rotational constants A, B, C (GHz): 3.45003, 1.09155, 0.87123
Dipole moment mu (Debye): 1.9371
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1377.2431
Zero-point vibrational energy (Hartree): 0.173544
Internal energy at 0 K (Hartree): -348.987478
Internal energy at 298.15 K (Hartree): -348.976827
Enthalpy at 298.15 K (Hartree): -348.975883
Free energy at 298.15 K (Hartree): -349.02455
Heat capacity at 298.15 K (cal/mol K): 36.855
Atomization energy at 0 K (kcal/mol): -1877.644352471
Atomization energy at 298.15 K (kcal/mol): -1888.7362015551
Atomization enthalpy at 298.15 K (kcal/mol): -1899.998733087
Atomization free energy at 298.15 K (kcal/mol): -1747.408624575