Molecule SMILES: C#CC1OC2OC1C=C2
Rotational constants A, B, C (GHz): 3.44013, 1.54226, 1.43529
Dipole moment mu (Debye): 1.6661
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 928.5737
Zero-point vibrational energy (Hartree): 0.112977
Internal energy at 0 K (Hartree): -420.570992
Internal energy at 298.15 K (Hartree): -420.564148
Enthalpy at 298.15 K (Hartree): -420.563204
Free energy at 298.15 K (Hartree): -420.602156
Heat capacity at 298.15 K (cal/mol K): 27.502
Atomization energy at 0 K (kcal/mol): -1576.799595128
Atomization energy at 298.15 K (kcal/mol): -1585.837607255
Atomization enthalpy at 298.15 K (kcal/mol): -1594.134531253
Atomization free energy at 298.15 K (kcal/mol): -1473.586287299