Molecule SMILES: CCC#CCOCCO
Rotational constants A, B, C (GHz): 4.18635, 0.4866, 0.46472
Dipole moment mu (Debye): 2.3449
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 2431.1593
Zero-point vibrational energy (Hartree): 0.179817
Internal energy at 0 K (Hartree): -424.185898
Internal energy at 298.15 K (Hartree): -424.17468
Enthalpy at 298.15 K (Hartree): -424.173736
Free energy at 298.15 K (Hartree): -424.226226
Heat capacity at 298.15 K (cal/mol K): 37.989
Atomization energy at 0 K (kcal/mol): -1961.6307845401
Atomization energy at 298.15 K (kcal/mol): -1973.2553887651
Atomization enthalpy at 298.15 K (kcal/mol): -1985.1102887931
Atomization free energy at 298.15 K (kcal/mol): -1824.0550838711