Molecule SMILES: C#CC12OCC3C1OC23
Rotational constants A, B, C (GHz): 3.06682, 1.79764, 1.30207
Dipole moment mu (Debye): 1.5474
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 941.9414
Zero-point vibrational energy (Hartree): 0.111854
Internal energy at 0 K (Hartree): -420.513735
Internal energy at 298.15 K (Hartree): -420.506864
Enthalpy at 298.15 K (Hartree): -420.50592
Free energy at 298.15 K (Hartree): -420.54483
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1540.8703123151
Atomization energy at 298.15 K (kcal/mol): -1549.891381699
Atomization enthalpy at 298.15 K (kcal/mol): -1558.188305697
Atomization free energy at 298.15 K (kcal/mol): -1437.613706365