Molecule SMILES: OCCOCC(O)C#C
Rotational constants A, B, C (GHz): 2.69718, 0.87561, 0.68835
Dipole moment mu (Debye): 1.4981
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1606.1528
Zero-point vibrational energy (Hartree): 0.155777
Internal energy at 0 K (Hartree): -460.101585
Internal energy at 298.15 K (Hartree): -460.090932
Enthalpy at 298.15 K (Hartree): -460.089987
Free energy at 298.15 K (Hartree): -460.138739
Heat capacity at 298.15 K (cal/mol K): 37.322
Atomization energy at 0 K (kcal/mol): -1772.3903853741
Atomization energy at 298.15 K (kcal/mol): -1782.5917991871
Atomization enthalpy at 298.15 K (kcal/mol): -1793.260079696
Atomization free energy at 298.15 K (kcal/mol): -1645.937909239