Molecule SMILES: OC(COCC=O)C#C
Rotational constants A, B, C (GHz): 3.4985, 0.88099, 0.74342
Dipole moment mu (Debye): 3.3905
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1469.5645
Zero-point vibrational energy (Hartree): 0.131489
Internal energy at 0 K (Hartree): -458.90936
Internal energy at 298.15 K (Hartree): -458.899344
Enthalpy at 298.15 K (Hartree): -458.8984
Free energy at 298.15 K (Hartree): -458.945297
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1652.1100877631
Atomization energy at 298.15 K (kcal/mol): -1660.934119321
Atomization enthalpy at 298.15 K (kcal/mol): -1670.417035329
Atomization free energy at 298.15 K (kcal/mol): -1538.264894947