Molecule SMILES: CC1(O)CC1(O)C#C
Rotational constants A, B, C (GHz): 3.08784, 1.80955, 1.41536
Dipole moment mu (Debye): 1.9582
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 920.4401
Zero-point vibrational energy (Hartree): 0.12607
Internal energy at 0 K (Hartree): -383.682917
Internal energy at 298.15 K (Hartree): -383.673914
Enthalpy at 298.15 K (Hartree): -383.67297
Free energy at 298.15 K (Hartree): -383.715538
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1550.538970987
Atomization energy at 298.15 K (kcal/mol): -1559.110116418
Atomization enthalpy at 298.15 K (kcal/mol): -1568.00066393
Atomization free energy at 298.15 K (kcal/mol): -1443.996100404