Molecule SMILES: OC1COC(C#C)C1O
Rotational constants A, B, C (GHz): 2.06831, 1.67901, 1.34518
Dipole moment mu (Debye): 0.8599
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1028.6447
Zero-point vibrational energy (Hartree): 0.135113
Internal energy at 0 K (Hartree): -458.918333
Internal energy at 298.15 K (Hartree): -458.909603
Enthalpy at 298.15 K (Hartree): -458.908659
Free energy at 298.15 K (Hartree): -458.952029
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1657.7407260201
Atomization energy at 298.15 K (kcal/mol): -1667.371734152
Atomization enthalpy at 298.15 K (kcal/mol): -1676.85465016
Atomization free energy at 298.15 K (kcal/mol): -1542.489285535