Molecule SMILES: C#CCC(=O)C#CC#C
Rotational constants A, B, C (GHz): 7.76461, 0.59404, 0.55368
Dipole moment mu (Debye): 3.2509
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1850.642
Zero-point vibrational energy (Hartree): 0.084474
Internal energy at 0 K (Hartree): -382.209144
Internal energy at 298.15 K (Hartree): -382.199638
Enthalpy at 298.15 K (Hartree): -382.198694
Free energy at 298.15 K (Hartree): -382.244556
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1486.755191173
Atomization energy at 298.15 K (kcal/mol): -1492.3462963631
Atomization enthalpy at 298.15 K (kcal/mol): -1499.457228351
Atomization free energy at 298.15 K (kcal/mol): -1399.8345270201