Molecule SMILES: OC1COC(OC1)C#C
Rotational constants A, B, C (GHz): 4.72503, 0.99984, 0.8621
Dipole moment mu (Debye): 1.5789
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1294.7629
Zero-point vibrational energy (Hartree): 0.134919
Internal energy at 0 K (Hartree): -458.912474
Internal energy at 298.15 K (Hartree): -458.903957
Enthalpy at 298.15 K (Hartree): -458.903013
Free energy at 298.15 K (Hartree): -458.94546
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1654.064150789
Atomization energy at 298.15 K (kcal/mol): -1663.828818338
Atomization enthalpy at 298.15 K (kcal/mol): -1673.311734346
Atomization free energy at 298.15 K (kcal/mol): -1538.3671789141