Molecule SMILES: CC#CCC#CC(=O)C
Rotational constants A, B, C (GHz): 4.07814, 0.54691, 0.48658
Dipole moment mu (Debye): 3.2438
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 2219.885
Zero-point vibrational energy (Hartree): 0.131508
Internal energy at 0 K (Hartree): -384.656768
Internal energy at 298.15 K (Hartree): -384.645717
Enthalpy at 298.15 K (Hartree): -384.644773
Free energy at 298.15 K (Hartree): -384.697053
Heat capacity at 298.15 K (cal/mol K): 35.909
Atomization energy at 0 K (kcal/mol): -1766.9580399611
Atomization energy at 298.15 K (kcal/mol): -1775.1338547221
Atomization enthalpy at 298.15 K (kcal/mol): -1784.61677073
Atomization free energy at 298.15 K (kcal/mol): -1656.3533036211