Molecule SMILES: OCC1(OC1C=O)C#C
Rotational constants A, B, C (GHz): 2.44956, 1.14245, 0.91436
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1265.9728
Zero-point vibrational energy (Hartree): 0.108191
Internal energy at 0 K (Hartree): -457.697854
Internal energy at 298.15 K (Hartree): -457.688484
Enthalpy at 298.15 K (Hartree): -457.687539
Free energy at 298.15 K (Hartree): -457.732679
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1519.7307891231
Atomization energy at 298.15 K (kcal/mol): -1527.183086007
Atomization enthalpy at 298.15 K (kcal/mol): -1535.479382496
Atomization free energy at 298.15 K (kcal/mol): -1418.558768071