Molecule SMILES: C#CC1(C#C)C2COC12
Rotational constants A, B, C (GHz): 2.51643, 1.60728, 1.13669
Dipole moment mu (Debye): 1.6175
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1063.179
Zero-point vibrational energy (Hartree): 0.109717
Internal energy at 0 K (Hartree): -383.364818
Internal energy at 298.15 K (Hartree): -383.356589
Enthalpy at 298.15 K (Hartree): -383.355644
Free energy at 298.15 K (Hartree): -383.39736
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1584.0994073251
Atomization energy at 298.15 K (kcal/mol): -1592.2689469961
Atomization enthalpy at 298.15 K (kcal/mol): -1600.565243485
Atomization free energy at 298.15 K (kcal/mol): -1482.0068305701