Molecule SMILES: CC1(O)C(O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.16243, 1.47406, 1.19868
Dipole moment mu (Debye): 0.6145
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1111.2138
Zero-point vibrational energy (Hartree): 0.130805
Internal energy at 0 K (Hartree): -458.896078
Internal energy at 298.15 K (Hartree): -458.885922
Enthalpy at 298.15 K (Hartree): -458.884978
Free energy at 298.15 K (Hartree): -458.930235
Heat capacity at 298.15 K (cal/mol K): 37.889
Atomization energy at 0 K (kcal/mol): -1643.7755132251
Atomization energy at 298.15 K (kcal/mol): -1652.511693523
Atomization enthalpy at 298.15 K (kcal/mol): -1661.9946095311
Atomization free energy at 298.15 K (kcal/mol): -1528.813354389