Molecule SMILES: OC1C2OC1C2(O)C#C
Rotational constants A, B, C (GHz): 3.80768, 1.28865, 1.07785
Dipole moment mu (Debye): 2.1921
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1079.0759
Zero-point vibrational energy (Hartree): 0.10971
Internal energy at 0 K (Hartree): -457.641851
Internal energy at 298.15 K (Hartree): -457.63371
Enthalpy at 298.15 K (Hartree): -457.632765
Free energy at 298.15 K (Hartree): -457.674121
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1484.5884025961
Atomization energy at 298.15 K (kcal/mol): -1492.8119080411
Atomization enthalpy at 298.15 K (kcal/mol): -1501.10820453
Atomization free energy at 298.15 K (kcal/mol): -1381.8130960491