Molecule SMILES: CC#CCOCC#CC
Rotational constants A, B, C (GHz): 4.64759, 0.46563, 0.42775
Dipole moment mu (Debye): 0.4424
Isotropic polarizability alpha (Bohr^3): 92.16
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 2548.2413
Zero-point vibrational energy (Hartree): 0.154548
Internal energy at 0 K (Hartree): -385.82511
Internal energy at 298.15 K (Hartree): -385.81339
Enthalpy at 298.15 K (Hartree): -385.812445
Free energy at 298.15 K (Hartree): -385.866186
Heat capacity at 298.15 K (cal/mol K): 37.539
Atomization energy at 0 K (kcal/mol): -1872.251540125
Atomization energy at 298.15 K (kcal/mol): -1881.7846568531
Atomization enthalpy at 298.15 K (kcal/mol): -1892.452937362
Atomization free energy at 298.15 K (kcal/mol): -1748.7722016321