Molecule SMILES: OC1C2OC1(C#C)C2O
Rotational constants A, B, C (GHz): 2.05707, 1.70049, 1.23033
Dipole moment mu (Debye): 2.2502
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1041.8004
Zero-point vibrational energy (Hartree): 0.110203
Internal energy at 0 K (Hartree): -457.648528
Internal energy at 298.15 K (Hartree): -457.640373
Enthalpy at 298.15 K (Hartree): -457.639429
Free energy at 298.15 K (Hartree): -457.680974
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1488.7782801891
Atomization energy at 298.15 K (kcal/mol): -1496.9930005081
Atomization enthalpy at 298.15 K (kcal/mol): -1505.289924506
Atomization free energy at 298.15 K (kcal/mol): -1386.113415226