Molecule SMILES: OC(COC=O)C#C
Rotational constants A, B, C (GHz): 6.4733, 0.98641, 0.89906
Dipole moment mu (Debye): 5.1081
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1202.623
Zero-point vibrational energy (Hartree): 0.104064
Internal energy at 0 K (Hartree): -419.651054
Internal energy at 298.15 K (Hartree): -419.642388
Enthalpy at 298.15 K (Hartree): -419.641444
Free energy at 298.15 K (Hartree): -419.684779
Heat capacity at 298.15 K (cal/mol K): 29.968
Atomization energy at 0 K (kcal/mol): -1394.2114188711
Atomization energy at 298.15 K (kcal/mol): -1401.216301838
Atomization enthalpy at 298.15 K (kcal/mol): -1408.92085734
Atomization free energy at 298.15 K (kcal/mol): -1301.476256324