Molecule SMILES: OC(C#C)C1COC1
Rotational constants A, B, C (GHz): 4.09296, 1.39443, 1.2304
Dipole moment mu (Debye): 2.0751
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 995.5939
Zero-point vibrational energy (Hartree): 0.128879
Internal energy at 0 K (Hartree): -383.670082
Internal energy at 298.15 K (Hartree): -383.661754
Enthalpy at 298.15 K (Hartree): -383.66081
Free energy at 298.15 K (Hartree): -383.703322
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1542.484892972
Atomization energy at 298.15 K (kcal/mol): -1551.479606978
Atomization enthalpy at 298.15 K (kcal/mol): -1560.37015449
Atomization free energy at 298.15 K (kcal/mol): -1436.33045046