Molecule SMILES: C#CC1=CC2OCC1O2
Rotational constants A, B, C (GHz): 3.93384, 1.30551, 1.2368
Dipole moment mu (Debye): 1.3408
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1020.5428
Zero-point vibrational energy (Hartree): 0.11341
Internal energy at 0 K (Hartree): -420.583049
Internal energy at 298.15 K (Hartree): -420.576145
Enthalpy at 298.15 K (Hartree): -420.575201
Free energy at 298.15 K (Hartree): -420.614345
Heat capacity at 298.15 K (cal/mol K): 27.482
Atomization energy at 0 K (kcal/mol): -1584.3654711411
Atomization energy at 298.15 K (kcal/mol): -1593.3658327281
Atomization enthalpy at 298.15 K (kcal/mol): -1601.662756726
Atomization free energy at 298.15 K (kcal/mol): -1481.2349945001