Molecule SMILES: C#CC1OCC2COC12
Rotational constants A, B, C (GHz): 2.51796, 1.73129, 1.29549
Dipole moment mu (Debye): 1.7638
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1004.8444
Zero-point vibrational energy (Hartree): 0.136405
Internal energy at 0 K (Hartree): -421.762872
Internal energy at 298.15 K (Hartree): -421.755115
Enthalpy at 298.15 K (Hartree): -421.754171
Free energy at 298.15 K (Hartree): -421.79588
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1696.8634021341
Atomization energy at 298.15 K (kcal/mol): -1707.105604032
Atomization enthalpy at 298.15 K (kcal/mol): -1716.58852004
Atomization free energy at 298.15 K (kcal/mol): -1581.436259129