Molecule SMILES: CC#CC#CCC(=O)C
Rotational constants A, B, C (GHz): 7.62099, 0.48287, 0.45795
Dipole moment mu (Debye): 2.2743
Isotropic polarizability alpha (Bohr^3): 97.93
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 2369.2515
Zero-point vibrational energy (Hartree): 0.131389
Internal energy at 0 K (Hartree): -384.672428
Internal energy at 298.15 K (Hartree): -384.661428
Enthalpy at 298.15 K (Hartree): -384.660484
Free energy at 298.15 K (Hartree): -384.713983
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -1776.7848309011
Atomization energy at 298.15 K (kcal/mol): -1784.9926486211
Atomization enthalpy at 298.15 K (kcal/mol): -1794.475564629
Atomization free energy at 298.15 K (kcal/mol): -1666.9770309911