Molecule SMILES: CC#CCCCCC=O
Rotational constants A, B, C (GHz): 8.9971, 0.38801, 0.3798
Dipole moment mu (Debye): 2.8286
Isotropic polarizability alpha (Bohr^3): 90.36
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 2786.2689
Zero-point vibrational energy (Hartree): 0.178979
Internal energy at 0 K (Hartree): -387.084918
Internal energy at 298.15 K (Hartree): -387.073484
Enthalpy at 298.15 K (Hartree): -387.07254
Free energy at 298.15 K (Hartree): -387.124528
Heat capacity at 298.15 K (cal/mol K): 37.812
Atomization energy at 0 K (kcal/mol): -2034.9407784831
Atomization energy at 298.15 K (kcal/mol): -2046.4304682731
Atomization enthalpy at 298.15 K (kcal/mol): -2058.285368301
Atomization free energy at 298.15 K (kcal/mol): -1897.1705500241