Molecule SMILES: CC#CC(C)(O)CC#C
Rotational constants A, B, C (GHz): 3.64996, 0.78127, 0.74315
Dipole moment mu (Debye): 2.2065
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1614.5635
Zero-point vibrational energy (Hartree): 0.153987
Internal energy at 0 K (Hartree): -385.834203
Internal energy at 298.15 K (Hartree): -385.822944
Enthalpy at 298.15 K (Hartree): -385.821999
Free energy at 298.15 K (Hartree): -385.871683
Heat capacity at 298.15 K (cal/mol K): 39.683
Atomization energy at 0 K (kcal/mol): -1877.9574794621
Atomization energy at 298.15 K (kcal/mol): -1887.7798778391
Atomization enthalpy at 298.15 K (kcal/mol): -1898.448158348
Atomization free energy at 298.15 K (kcal/mol): -1752.2216186051