Molecule SMILES: CCCOC(CC)C#C
Rotational constants A, B, C (GHz): 2.04956, 0.89305, 0.65156
Dipole moment mu (Debye): 0.693
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1810.0467
Zero-point vibrational energy (Hartree): 0.202031
Internal energy at 0 K (Hartree): -388.259115
Internal energy at 298.15 K (Hartree): -388.247651
Enthalpy at 298.15 K (Hartree): -388.246707
Free energy at 298.15 K (Hartree): -388.296654
Heat capacity at 298.15 K (cal/mol K): 40.534
Atomization energy at 0 K (kcal/mol): -2143.9083438421
Atomization energy at 298.15 K (kcal/mol): -2157.15631385
Atomization enthalpy at 298.15 K (kcal/mol): -2170.197205888
Atomization free energy at 298.15 K (kcal/mol): -1991.467582472