Molecule SMILES: C#CC(CO)C#C
Rotational constants A, B, C (GHz): 3.46009, 2.16016, 1.39685
Dipole moment mu (Debye): 1.0679
Isotropic polarizability alpha (Bohr^3): 61.13
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 825.2619
Zero-point vibrational energy (Hartree): 0.098959
Internal energy at 0 K (Hartree): -307.23788
Internal energy at 298.15 K (Hartree): -307.230076
Enthalpy at 298.15 K (Hartree): -307.229131
Free energy at 298.15 K (Hartree): -307.26963
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1312.140771779
Atomization energy at 298.15 K (kcal/mol): -1318.798642269
Atomization enthalpy at 298.15 K (kcal/mol): -1325.910201766
Atomization free energy at 298.15 K (kcal/mol): -1227.805444706