Molecule SMILES: CC#CC(CO)C#CC
Rotational constants A, B, C (GHz): 1.85844, 0.86947, 0.61534
Dipole moment mu (Debye): 2.0142
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1845.0929
Zero-point vibrational energy (Hartree): 0.1556
Internal energy at 0 K (Hartree): -385.838744
Internal energy at 298.15 K (Hartree): -385.82719
Enthalpy at 298.15 K (Hartree): -385.826245
Free energy at 298.15 K (Hartree): -385.878725
Heat capacity at 298.15 K (cal/mol K): 38.251
Atomization energy at 0 K (kcal/mol): -1880.8069978311
Atomization energy at 298.15 K (kcal/mol): -1890.444281053
Atomization enthalpy at 298.15 K (kcal/mol): -1901.112561562
Atomization free energy at 298.15 K (kcal/mol): -1756.640536983