Molecule SMILES: CC(O)C#CC#CC#C
Rotational constants A, B, C (GHz): 8.16155, 0.46021, 0.44371
Dipole moment mu (Debye): 1.3091
Isotropic polarizability alpha (Bohr^3): 110.89
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 2346.6752
Zero-point vibrational energy (Hartree): 0.109363
Internal energy at 0 K (Hartree): -383.416012
Internal energy at 298.15 K (Hartree): -383.406111
Enthalpy at 298.15 K (Hartree): -383.405167
Free energy at 298.15 K (Hartree): -383.451429
Heat capacity at 298.15 K (cal/mol K): 35.048
Atomization energy at 0 K (kcal/mol): -1616.2241030711
Atomization energy at 298.15 K (kcal/mol): -1623.344447694
Atomization enthalpy at 298.15 K (kcal/mol): -1631.641371692
Atomization free energy at 298.15 K (kcal/mol): -1515.935614691