Molecule SMILES: OC(CC=O)C#C
Rotational constants A, B, C (GHz): 6.20149, 1.37611, 1.17249
Dipole moment mu (Debye): 3.1219
Isotropic polarizability alpha (Bohr^3): 56.73
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 939.2042
Zero-point vibrational energy (Hartree): 0.098184
Internal energy at 0 K (Hartree): -344.417597
Internal energy at 298.15 K (Hartree): -344.4096
Enthalpy at 298.15 K (Hartree): -344.408656
Free energy at 298.15 K (Hartree): -344.450338
Heat capacity at 298.15 K (cal/mol K): 27.355
Atomization energy at 0 K (kcal/mol): -1288.238953969
Atomization energy at 298.15 K (kcal/mol): -1294.7750877131
Atomization enthalpy at 298.15 K (kcal/mol): -1301.887274719
Atomization free energy at 298.15 K (kcal/mol): -1204.269464643