Molecule SMILES: CC(CO)(CC#C)C#C
Rotational constants A, B, C (GHz): 2.35003, 1.19545, 1.02644
Dipole moment mu (Debye): 1.4801
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1259.5024
Zero-point vibrational energy (Hartree): 0.154462
Internal energy at 0 K (Hartree): -385.817977
Internal energy at 298.15 K (Hartree): -385.807199
Enthalpy at 298.15 K (Hartree): -385.806254
Free energy at 298.15 K (Hartree): -385.853317
Heat capacity at 298.15 K (cal/mol K): 39.457
Atomization energy at 0 K (kcal/mol): -1867.775518428
Atomization energy at 298.15 K (kcal/mol): -1877.8997486341
Atomization enthalpy at 298.15 K (kcal/mol): -1888.568029143
Atomization free energy at 298.15 K (kcal/mol): -1740.696788311