Molecule SMILES: OCC1C(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.82989, 1.14999, 0.89675
Dipole moment mu (Debye): 3.3919
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1252.848
Zero-point vibrational energy (Hartree): 0.110886
Internal energy at 0 K (Hartree): -457.742349
Internal energy at 298.15 K (Hartree): -457.733692
Enthalpy at 298.15 K (Hartree): -457.732748
Free energy at 298.15 K (Hartree): -457.776218
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1547.6518020781
Atomization energy at 298.15 K (kcal/mol): -1555.551512879
Atomization enthalpy at 298.15 K (kcal/mol): -1563.848436877
Atomization free energy at 298.15 K (kcal/mol): -1445.879882422