Molecule SMILES: CC#CC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.5567, 0.91304, 0.89293
Dipole moment mu (Debye): 1.6413
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1401.2932
Zero-point vibrational energy (Hartree): 0.15964
Internal energy at 0 K (Hartree): -385.842964
Internal energy at 298.15 K (Hartree): -385.834557
Enthalpy at 298.15 K (Hartree): -385.833613
Free energy at 298.15 K (Hartree): -385.877271
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1883.455085811
Atomization energy at 298.15 K (kcal/mol): -1895.0671398561
Atomization enthalpy at 298.15 K (kcal/mol): -1905.736047874
Atomization free energy at 298.15 K (kcal/mol): -1755.7281388971