Molecule SMILES: CC#CCCOC1CC1
Rotational constants A, B, C (GHz): 6.65613, 0.49384, 0.47555
Dipole moment mu (Debye): 1.1336
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 2340.7776
Zero-point vibrational energy (Hartree): 0.179858
Internal energy at 0 K (Hartree): -387.044185
Internal energy at 298.15 K (Hartree): -387.033441
Enthalpy at 298.15 K (Hartree): -387.032497
Free energy at 298.15 K (Hartree): -387.082823
Heat capacity at 298.15 K (cal/mol K): 36.866
Atomization energy at 0 K (kcal/mol): -2009.3804543861
Atomization energy at 298.15 K (kcal/mol): -2021.3031253861
Atomization enthalpy at 298.15 K (kcal/mol): -2033.158025414
Atomization free energy at 298.15 K (kcal/mol): -1871.0002871791