Molecule SMILES: CC(C)C#CC#CC=O
Rotational constants A, B, C (GHz): 6.67937, 0.45251, 0.43157
Dipole moment mu (Debye): 4.8535
Isotropic polarizability alpha (Bohr^3): 104.22
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 2459.3297
Zero-point vibrational energy (Hartree): 0.132743
Internal energy at 0 K (Hartree): -384.659076
Internal energy at 298.15 K (Hartree): -384.648601
Enthalpy at 298.15 K (Hartree): -384.647657
Free energy at 298.15 K (Hartree): -384.69869
Heat capacity at 298.15 K (cal/mol K): 35.092
Atomization energy at 0 K (kcal/mol): -1768.4063307331
Atomization energy at 298.15 K (kcal/mol): -1776.9435906781
Atomization enthalpy at 298.15 K (kcal/mol): -1786.426506686
Atomization free energy at 298.15 K (kcal/mol): -1657.3805358541