Molecule SMILES: CCOC(C)C#CC#C
Rotational constants A, B, C (GHz): 3.54014, 0.62886, 0.55102
Dipole moment mu (Debye): 1.6377
Isotropic polarizability alpha (Bohr^3): 96
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 2003.6546
Zero-point vibrational energy (Hartree): 0.155022
Internal energy at 0 K (Hartree): -385.830704
Internal energy at 298.15 K (Hartree): -385.819916
Enthalpy at 298.15 K (Hartree): -385.818972
Free energy at 298.15 K (Hartree): -385.867719
Heat capacity at 298.15 K (cal/mol K): 37.895
Atomization energy at 0 K (kcal/mol): -1875.7618254711
Atomization energy at 298.15 K (kcal/mol): -1885.879780587
Atomization enthalpy at 298.15 K (kcal/mol): -1896.548688605
Atomization free energy at 298.15 K (kcal/mol): -1749.734172929