Molecule SMILES: CC#CC#CC(C)O
Rotational constants A, B, C (GHz): 7.83354, 0.63454, 0.60325
Dipole moment mu (Debye): 2.0324
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1840.1603
Zero-point vibrational energy (Hartree): 0.127479
Internal energy at 0 K (Hartree): -346.562963
Internal energy at 298.15 K (Hartree): -346.553107
Enthalpy at 298.15 K (Hartree): -346.552163
Free energy at 298.15 K (Hartree): -346.599943
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1611.9426091641
Atomization energy at 298.15 K (kcal/mol): -1619.9791169271
Atomization enthalpy at 298.15 K (kcal/mol): -1628.869664439
Atomization free energy at 298.15 K (kcal/mol): -1508.3910739841