Molecule SMILES: O=CC1C(C=O)C1C#C
Rotational constants A, B, C (GHz): 1.69313, 1.45365, 0.96926
Dipole moment mu (Debye): 3.0374
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1229.8835
Zero-point vibrational energy (Hartree): 0.108984
Internal energy at 0 K (Hartree): -420.591334
Internal energy at 298.15 K (Hartree): -420.582302
Enthalpy at 298.15 K (Hartree): -420.581358
Free energy at 298.15 K (Hartree): -420.625805
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1589.5643832061
Atomization energy at 298.15 K (kcal/mol): -1597.229405641
Atomization enthalpy at 298.15 K (kcal/mol): -1605.526329639
Atomization free energy at 298.15 K (kcal/mol): -1488.4262476401