Molecule SMILES: CC(O)(CCC#C)C=O
Rotational constants A, B, C (GHz): 2.75303, 0.87029, 0.76945
Dipole moment mu (Debye): 1.3516
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1522.0419
Zero-point vibrational energy (Hartree): 0.154261
Internal energy at 0 K (Hartree): -423.002406
Internal energy at 298.15 K (Hartree): -422.991738
Enthalpy at 298.15 K (Hartree): -422.990794
Free energy at 298.15 K (Hartree): -423.038803
Heat capacity at 298.15 K (cal/mol K): 38.165
Atomization energy at 0 K (kcal/mol): -1846.8305230261
Atomization energy at 298.15 K (kcal/mol): -1857.0231517131
Atomization enthalpy at 298.15 K (kcal/mol): -1867.692059731
Atomization free energy at 298.15 K (kcal/mol): -1720.15904625