Molecule SMILES: C#CCC1=CCOCC1
Rotational constants A, B, C (GHz): 3.68765, 0.97462, 0.85358
Dipole moment mu (Debye): 0.7957
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1374.3771
Zero-point vibrational energy (Hartree): 0.159077
Internal energy at 0 K (Hartree): -385.863248
Internal energy at 298.15 K (Hartree): -385.854548
Enthalpy at 298.15 K (Hartree): -385.853604
Free energy at 298.15 K (Hartree): -385.897035
Heat capacity at 298.15 K (cal/mol K): 32.897
Atomization energy at 0 K (kcal/mol): -1896.1834783671
Atomization energy at 298.15 K (kcal/mol): -1907.6116722751
Atomization enthalpy at 298.15 K (kcal/mol): -1918.280580293
Atomization free energy at 298.15 K (kcal/mol): -1768.1302267731