Molecule SMILES: CCCC(O)C#CC#C
Rotational constants A, B, C (GHz): 4.06391, 0.57431, 0.51878
Dipole moment mu (Debye): 1.2606
Isotropic polarizability alpha (Bohr^3): 95.4
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 2105.7778
Zero-point vibrational energy (Hartree): 0.155686
Internal energy at 0 K (Hartree): -385.838602
Internal energy at 298.15 K (Hartree): -385.827864
Enthalpy at 298.15 K (Hartree): -385.826919
Free energy at 298.15 K (Hartree): -385.875071
Heat capacity at 298.15 K (cal/mol K): 38.231
Atomization energy at 0 K (kcal/mol): -1880.717891553
Atomization energy at 298.15 K (kcal/mol): -1890.867222119
Atomization enthalpy at 298.15 K (kcal/mol): -1901.535502628
Atomization free energy at 298.15 K (kcal/mol): -1754.347619097