Molecule SMILES: OC1(COC1=O)C#C
Rotational constants A, B, C (GHz): 3.00848, 1.80862, 1.66751
Dipole moment mu (Debye): 3.286
Isotropic polarizability alpha (Bohr^3): 56.47
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 820.5781
Zero-point vibrational energy (Hartree): 0.081555
Internal energy at 0 K (Hartree): -418.450148
Internal energy at 298.15 K (Hartree): -418.442539
Enthalpy at 298.15 K (Hartree): -418.441595
Free energy at 298.15 K (Hartree): -418.482133
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1268.4837156311
Atomization energy at 298.15 K (kcal/mol): -1274.374770123
Atomization enthalpy at 298.15 K (kcal/mol): -1280.893333615
Atomization free energy at 298.15 K (kcal/mol): -1188.027649196