Molecule SMILES: C#CC1=CCOCC1
Rotational constants A, B, C (GHz): 5.01882, 1.41334, 1.14492
Dipole moment mu (Debye): 0.764
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1013.5106
Zero-point vibrational energy (Hartree): 0.130827
Internal energy at 0 K (Hartree): -346.580037
Internal energy at 298.15 K (Hartree): -346.572675
Enthalpy at 298.15 K (Hartree): -346.57173
Free energy at 298.15 K (Hartree): -346.611539
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1622.6566978301
Atomization energy at 298.15 K (kcal/mol): -1632.2582130391
Atomization enthalpy at 298.15 K (kcal/mol): -1641.148133042
Atomization free energy at 298.15 K (kcal/mol): -1515.6676683481