Molecule SMILES: C#CC1OCC2OCC12
Rotational constants A, B, C (GHz): 2.48443, 1.72058, 1.30273
Dipole moment mu (Debye): 1.4596
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1003.3797
Zero-point vibrational energy (Hartree): 0.136438
Internal energy at 0 K (Hartree): -421.763742
Internal energy at 298.15 K (Hartree): -421.756029
Enthalpy at 298.15 K (Hartree): -421.755085
Free energy at 298.15 K (Hartree): -421.796521
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1697.409334964
Atomization energy at 298.15 K (kcal/mol): -1707.679147258
Atomization enthalpy at 298.15 K (kcal/mol): -1717.162063266
Atomization free energy at 298.15 K (kcal/mol): -1581.838492398