Molecule SMILES: CCC#CCCOCC
Rotational constants A, B, C (GHz): 7.54062, 0.40158, 0.39711
Dipole moment mu (Debye): 1.0254
Isotropic polarizability alpha (Bohr^3): 93.84
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 2849.9589
Zero-point vibrational energy (Hartree): 0.202855
Internal energy at 0 K (Hartree): -388.268809
Internal energy at 298.15 K (Hartree): -388.257054
Enthalpy at 298.15 K (Hartree): -388.25611
Free energy at 298.15 K (Hartree): -388.308918
Heat capacity at 298.15 K (cal/mol K): 39.722
Atomization energy at 0 K (kcal/mol): -2149.991416088
Atomization energy at 298.15 K (kcal/mol): -2163.056780977
Atomization enthalpy at 298.15 K (kcal/mol): -2176.097673015
Atomization free energy at 298.15 K (kcal/mol): -1999.163352848