Molecule SMILES: COC1C(O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.31043, 1.33895, 1.09188
Dipole moment mu (Debye): 1.6782
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1171.8132
Zero-point vibrational energy (Hartree): 0.132113
Internal energy at 0 K (Hartree): -458.883452
Internal energy at 298.15 K (Hartree): -458.873785
Enthalpy at 298.15 K (Hartree): -458.872841
Free energy at 298.15 K (Hartree): -458.917578
Heat capacity at 298.15 K (cal/mol K): 35.667
Atomization energy at 0 K (kcal/mol): -1635.8525845911
Atomization energy at 298.15 K (kcal/mol): -1644.89561679
Atomization enthalpy at 298.15 K (kcal/mol): -1654.3785327981
Atomization free energy at 298.15 K (kcal/mol): -1520.870972976