Molecule SMILES: C#CC1C2OC2C2OC12
Rotational constants A, B, C (GHz): 3.06198, 1.63186, 1.32024
Dipole moment mu (Debye): 3.3383
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 958.9768
Zero-point vibrational energy (Hartree): 0.111931
Internal energy at 0 K (Hartree): -420.54293
Internal energy at 298.15 K (Hartree): -420.53581
Enthalpy at 298.15 K (Hartree): -420.534866
Free energy at 298.15 K (Hartree): -420.57453
Heat capacity at 298.15 K (cal/mol K): 27.887
Atomization energy at 0 K (kcal/mol): -1559.1904375701
Atomization energy at 298.15 K (kcal/mol): -1568.0552572131
Atomization enthalpy at 298.15 K (kcal/mol): -1576.3521812111
Atomization free energy at 298.15 K (kcal/mol): -1456.250723665