Molecule SMILES: CC(O)(C#C)C#CC#C
Rotational constants A, B, C (GHz): 3.02989, 0.82636, 0.7447
Dipole moment mu (Debye): 0.9797
Isotropic polarizability alpha (Bohr^3): 90.17
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1534.3001
Zero-point vibrational energy (Hartree): 0.107573
Internal energy at 0 K (Hartree): -383.39128
Internal energy at 298.15 K (Hartree): -383.381292
Enthalpy at 298.15 K (Hartree): -383.380348
Free energy at 298.15 K (Hartree): -383.426054
Heat capacity at 298.15 K (cal/mol K): 36.569
Atomization energy at 0 K (kcal/mol): -1600.704550483
Atomization energy at 298.15 K (kcal/mol): -1607.770301823
Atomization enthalpy at 298.15 K (kcal/mol): -1616.067225821
Atomization free energy at 298.15 K (kcal/mol): -1500.012573816