Molecule SMILES: CCC(O)CC#CC#C
Rotational constants A, B, C (GHz): 5.90582, 0.54965, 0.52468
Dipole moment mu (Debye): 2.2089
Isotropic polarizability alpha (Bohr^3): 95.06
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 2092.8171
Zero-point vibrational energy (Hartree): 0.155549
Internal energy at 0 K (Hartree): -385.841272
Internal energy at 298.15 K (Hartree): -385.830576
Enthalpy at 298.15 K (Hartree): -385.829632
Free energy at 298.15 K (Hartree): -385.877627
Heat capacity at 298.15 K (cal/mol K): 38.242
Atomization energy at 0 K (kcal/mol): -1882.3933405831
Atomization energy at 298.15 K (kcal/mol): -1892.569026527
Atomization enthalpy at 298.15 K (kcal/mol): -1903.237934545
Atomization free energy at 298.15 K (kcal/mol): -1755.951532101