Molecule SMILES: CCC(O)CC#CC
Rotational constants A, B, C (GHz): 6.13653, 0.75938, 0.7154
Dipole moment mu (Debye): 1.2348
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1648.5132
Zero-point vibrational energy (Hartree): 0.173795
Internal energy at 0 K (Hartree): -348.987938
Internal energy at 298.15 K (Hartree): -348.977311
Enthalpy at 298.15 K (Hartree): -348.976367
Free energy at 298.15 K (Hartree): -349.025167
Heat capacity at 298.15 K (cal/mol K): 36.253
Atomization energy at 0 K (kcal/mol): -1877.933006611
Atomization energy at 298.15 K (kcal/mol): -1889.039915911
Atomization enthalpy at 298.15 K (kcal/mol): -1900.302447443
Atomization free energy at 298.15 K (kcal/mol): -1747.795797628