Molecule SMILES: OCC1OCC(O1)C#C
Rotational constants A, B, C (GHz): 3.99592, 1.0574, 1.02244
Dipole moment mu (Debye): 1.5777
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1205.1398
Zero-point vibrational energy (Hartree): 0.13485
Internal energy at 0 K (Hartree): -458.916606
Internal energy at 298.15 K (Hartree): -458.907845
Enthalpy at 298.15 K (Hartree): -458.906901
Free energy at 298.15 K (Hartree): -458.950799
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -1656.6570179771
Atomization energy at 298.15 K (kcal/mol): -1666.2685733301
Atomization enthalpy at 298.15 K (kcal/mol): -1675.751489338
Atomization free energy at 298.15 K (kcal/mol): -1541.717449465