Molecule SMILES: CCC(O)C#CC#C
Rotational constants A, B, C (GHz): 6.3772, 0.78146, 0.71765
Dipole moment mu (Debye): 1.2872
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1538.298
Zero-point vibrational energy (Hartree): 0.12727
Internal energy at 0 K (Hartree): -346.550217
Internal energy at 298.15 K (Hartree): -346.540825
Enthalpy at 298.15 K (Hartree): -346.539881
Free energy at 298.15 K (Hartree): -346.584462
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1603.94437945
Atomization energy at 298.15 K (kcal/mol): -1612.272051389
Atomization enthalpy at 298.15 K (kcal/mol): -1621.162598901
Atomization free energy at 298.15 K (kcal/mol): -1498.676607155