Molecule SMILES: CCOCC(C)CC#C
Rotational constants A, B, C (GHz): 5.43316, 0.57227, 0.54595
Dipole moment mu (Debye): 1.3651
Isotropic polarizability alpha (Bohr^3): 89.81
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 2084.3654
Zero-point vibrational energy (Hartree): 0.201993
Internal energy at 0 K (Hartree): -388.259404
Internal energy at 298.15 K (Hartree): -388.247992
Enthalpy at 298.15 K (Hartree): -388.247048
Free energy at 298.15 K (Hartree): -388.296808
Heat capacity at 298.15 K (cal/mol K): 40.429
Atomization energy at 0 K (kcal/mol): -2144.0896939431
Atomization energy at 298.15 K (kcal/mol): -2157.370294419
Atomization enthalpy at 298.15 K (kcal/mol): -2170.411186457
Atomization free energy at 298.15 K (kcal/mol): -1991.564218858