Molecule SMILES: C#CC(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.34691, 1.35837, 0.93628
Dipole moment mu (Debye): 2.7096
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1197.0574
Zero-point vibrational energy (Hartree): 0.08363
Internal energy at 0 K (Hartree): -382.181644
Internal energy at 298.15 K (Hartree): -382.172104
Enthalpy at 298.15 K (Hartree): -382.17116
Free energy at 298.15 K (Hartree): -382.21675
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1469.4986936731
Atomization energy at 298.15 K (kcal/mol): -1475.068463557
Atomization enthalpy at 298.15 K (kcal/mol): -1482.179395545
Atomization free energy at 298.15 K (kcal/mol): -1382.386011766