Molecule SMILES: CC#CC(O)C#CC#C
Rotational constants A, B, C (GHz): 2.69665, 0.69161, 0.56665
Dipole moment mu (Debye): 2.083
Isotropic polarizability alpha (Bohr^3): 92.8
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1892.8391
Zero-point vibrational energy (Hartree): 0.108399
Internal energy at 0 K (Hartree): -383.397926
Internal energy at 298.15 K (Hartree): -383.387482
Enthalpy at 298.15 K (Hartree): -383.386538
Free energy at 298.15 K (Hartree): -383.435555
Heat capacity at 298.15 K (cal/mol K): 35.606
Atomization energy at 0 K (kcal/mol): -1604.874975297
Atomization energy at 298.15 K (kcal/mol): -1611.654582533
Atomization enthalpy at 298.15 K (kcal/mol): -1619.951506531
Atomization free energy at 298.15 K (kcal/mol): -1505.9745368251