Molecule SMILES: COC(CC#C)C(C)=O
Rotational constants A, B, C (GHz): 2.30483, 1.17182, 0.89999
Dipole moment mu (Debye): 2.624
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1349.4596
Zero-point vibrational energy (Hartree): 0.154371
Internal energy at 0 K (Hartree): -422.998202
Internal energy at 298.15 K (Hartree): -422.987451
Enthalpy at 298.15 K (Hartree): -422.986506
Free energy at 298.15 K (Hartree): -423.034767
Heat capacity at 298.15 K (cal/mol K): 37.468
Atomization energy at 0 K (kcal/mol): -1844.1924751901
Atomization energy at 298.15 K (kcal/mol): -1854.3330206301
Atomization enthalpy at 298.15 K (kcal/mol): -1865.001301139
Atomization free energy at 298.15 K (kcal/mol): -1717.6264199261