Molecule SMILES: C#CC1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 2.96898, 1.31287, 1.15436
Dipole moment mu (Debye): 1.6328
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1108.1719
Zero-point vibrational energy (Hartree): 0.134822
Internal energy at 0 K (Hartree): -421.766525
Internal energy at 298.15 K (Hartree): -421.758315
Enthalpy at 298.15 K (Hartree): -421.757371
Free energy at 298.15 K (Hartree): -421.799967
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1699.1556925111
Atomization energy at 298.15 K (kcal/mol): -1709.1136328321
Atomization enthalpy at 298.15 K (kcal/mol): -1718.59654884
Atomization free energy at 298.15 K (kcal/mol): -1584.0008884121