Molecule SMILES: CCOCC(C)(C)C#C
Rotational constants A, B, C (GHz): 3.32019, 0.77985, 0.74169
Dipole moment mu (Debye): 1.0013
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1682.8869
Zero-point vibrational energy (Hartree): 0.201416
Internal energy at 0 K (Hartree): -388.260625
Internal energy at 298.15 K (Hartree): -388.249139
Enthalpy at 298.15 K (Hartree): -388.248195
Free energy at 298.15 K (Hartree): -388.297349
Heat capacity at 298.15 K (cal/mol K): 41.507
Atomization energy at 0 K (kcal/mol): -2144.8558824321
Atomization energy at 298.15 K (kcal/mol): -2158.090047242
Atomization enthalpy at 298.15 K (kcal/mol): -2171.13093928
Atomization free energy at 298.15 K (kcal/mol): -1991.903701227