Molecule SMILES: CCC#CCOCC
Rotational constants A, B, C (GHz): 6.73307, 0.60037, 0.57982
Dipole moment mu (Debye): 0.7711
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 2008.5746
Zero-point vibrational energy (Hartree): 0.174242
Internal energy at 0 K (Hartree): -348.974493
Internal energy at 298.15 K (Hartree): -348.964116
Enthalpy at 298.15 K (Hartree): -348.963171
Free energy at 298.15 K (Hartree): -349.011578
Heat capacity at 298.15 K (cal/mol K): 34.888
Atomization energy at 0 K (kcal/mol): -1869.496148106
Atomization energy at 298.15 K (kcal/mol): -1880.759934656
Atomization enthalpy at 298.15 K (kcal/mol): -1892.021838679
Atomization free energy at 298.15 K (kcal/mol): -1739.268577827