Molecule SMILES: OCC1OCC(=C1)C#C
Rotational constants A, B, C (GHz): 5.11449, 0.85913, 0.7828
Dipole moment mu (Debye): 2.2726
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1425.603
Zero-point vibrational energy (Hartree): 0.134809
Internal energy at 0 K (Hartree): -421.793734
Internal energy at 298.15 K (Hartree): -421.784909
Enthalpy at 298.15 K (Hartree): -421.783965
Free energy at 298.15 K (Hartree): -421.827725
Heat capacity at 298.15 K (cal/mol K): 32.433
Atomization energy at 0 K (kcal/mol): -1716.229584892
Atomization energy at 298.15 K (kcal/mol): -1725.8016071781
Atomization enthalpy at 298.15 K (kcal/mol): -1735.2845231861
Atomization free energy at 298.15 K (kcal/mol): -1601.419283234