Molecule SMILES: CC#CC1(O)CC(O)C1
Rotational constants A, B, C (GHz): 2.18206, 1.20567, 0.89084
Dipole moment mu (Debye): 2.5498
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1367.2981
Zero-point vibrational energy (Hartree): 0.156354
Internal energy at 0 K (Hartree): -422.985421
Internal energy at 298.15 K (Hartree): -422.975308
Enthalpy at 298.15 K (Hartree): -422.974364
Free energy at 298.15 K (Hartree): -423.021299
Heat capacity at 298.15 K (cal/mol K): 36.694
Atomization energy at 0 K (kcal/mol): -1836.172282661
Atomization energy at 298.15 K (kcal/mol): -1846.713178843
Atomization enthalpy at 298.15 K (kcal/mol): -1857.382086861
Atomization free energy at 298.15 K (kcal/mol): -1709.175128714