Molecule SMILES: CCOCC(CC)C#C
Rotational constants A, B, C (GHz): 3.05803, 0.73612, 0.6278
Dipole moment mu (Debye): 1.3041
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1886.8534
Zero-point vibrational energy (Hartree): 0.202076
Internal energy at 0 K (Hartree): -388.257838
Internal energy at 298.15 K (Hartree): -388.246346
Enthalpy at 298.15 K (Hartree): -388.245402
Free energy at 298.15 K (Hartree): -388.295444
Heat capacity at 298.15 K (cal/mol K): 40.438
Atomization energy at 0 K (kcal/mol): -2143.107014849
Atomization energy at 298.15 K (kcal/mol): -2156.337414605
Atomization enthalpy at 298.15 K (kcal/mol): -2169.378306643
Atomization free energy at 298.15 K (kcal/mol): -1990.708296582