Molecule SMILES: OCC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.46884, 2.11415, 1.44493
Dipole moment mu (Debye): 2.6069
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 910.9227
Zero-point vibrational energy (Hartree): 0.128783
Internal energy at 0 K (Hartree): -383.67698
Internal energy at 298.15 K (Hartree): -383.668752
Enthalpy at 298.15 K (Hartree): -383.667808
Free energy at 298.15 K (Hartree): -383.709851
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1546.8134500541
Atomization energy at 298.15 K (kcal/mol): -1555.8709149601
Atomization enthalpy at 298.15 K (kcal/mol): -1564.761462472
Atomization free energy at 298.15 K (kcal/mol): -1440.427456721