Molecule SMILES: OCC1C(O)C1C#C
Rotational constants A, B, C (GHz): 3.12904, 1.53871, 1.42222
Dipole moment mu (Debye): 2.4743
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 945.8734
Zero-point vibrational energy (Hartree): 0.128839
Internal energy at 0 K (Hartree): -383.679761
Internal energy at 298.15 K (Hartree): -383.671307
Enthalpy at 298.15 K (Hartree): -383.670363
Free energy at 298.15 K (Hartree): -383.712523
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1548.558552583
Atomization energy at 298.15 K (kcal/mol): -1557.4742004551
Atomization enthalpy at 298.15 K (kcal/mol): -1566.364747967
Atomization free energy at 298.15 K (kcal/mol): -1442.104160769