Molecule SMILES: CC#CCOC(C)C=O
Rotational constants A, B, C (GHz): 4.70658, 0.56403, 0.52092
Dipole moment mu (Debye): 3.0834
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 2102.4494
Zero-point vibrational energy (Hartree): 0.153992
Internal energy at 0 K (Hartree): -422.999015
Internal energy at 298.15 K (Hartree): -422.987738
Enthalpy at 298.15 K (Hartree): -422.986794
Free energy at 298.15 K (Hartree): -423.038547
Heat capacity at 298.15 K (cal/mol K): 37.064
Atomization energy at 0 K (kcal/mol): -1844.7026400071
Atomization energy at 298.15 K (kcal/mol): -1854.513115713
Atomization enthalpy at 298.15 K (kcal/mol): -1865.182023731
Atomization free energy at 298.15 K (kcal/mol): -1719.998403946