Molecule SMILES: CCOCC#CC#CC
Rotational constants A, B, C (GHz): 8.17644, 0.40398, 0.3887
Dipole moment mu (Debye): 0.7278
Isotropic polarizability alpha (Bohr^3): 102.53
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 2808.5885
Zero-point vibrational energy (Hartree): 0.155607
Internal energy at 0 K (Hartree): -385.840632
Internal energy at 298.15 K (Hartree): -385.829427
Enthalpy at 298.15 K (Hartree): -385.828483
Free energy at 298.15 K (Hartree): -385.88067
Heat capacity at 298.15 K (cal/mol K): 36.983
Atomization energy at 0 K (kcal/mol): -1881.9917348231
Atomization energy at 298.15 K (kcal/mol): -1891.848018686
Atomization enthalpy at 298.15 K (kcal/mol): -1902.516926704
Atomization free energy at 298.15 K (kcal/mol): -1757.861041988