Molecule SMILES: CCCOC(C)C#CC
Rotational constants A, B, C (GHz): 3.43538, 0.58662, 0.51902
Dipole moment mu (Debye): 0.7433
Isotropic polarizability alpha (Bohr^3): 93.21
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 2227.9236
Zero-point vibrational energy (Hartree): 0.201643
Internal energy at 0 K (Hartree): -388.266785
Internal energy at 298.15 K (Hartree): -388.254706
Enthalpy at 298.15 K (Hartree): -388.253762
Free energy at 298.15 K (Hartree): -388.307163
Heat capacity at 298.15 K (cal/mol K): 40.771
Atomization energy at 0 K (kcal/mol): -2148.7213378721
Atomization energy at 298.15 K (kcal/mol): -2161.583389845
Atomization enthalpy at 298.15 K (kcal/mol): -2174.624281883
Atomization free energy at 298.15 K (kcal/mol): -1998.062074553