Molecule SMILES: CC#CC1(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.18846, 1.13363, 0.98295
Dipole moment mu (Debye): 2.1421
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1313.873
Zero-point vibrational energy (Hartree): 0.131942
Internal energy at 0 K (Hartree): -458.904892
Internal energy at 298.15 K (Hartree): -458.8946
Enthalpy at 298.15 K (Hartree): -458.893656
Free energy at 298.15 K (Hartree): -458.941059
Heat capacity at 298.15 K (cal/mol K): 36.521
Atomization energy at 0 K (kcal/mol): -1649.3063775511
Atomization energy at 298.15 K (kcal/mol): -1657.9572166251
Atomization enthalpy at 298.15 K (kcal/mol): -1667.4401326331
Atomization free energy at 298.15 K (kcal/mol): -1535.605511805