Molecule SMILES: CC(OCC#C)C=O
Rotational constants A, B, C (GHz): 5.65692, 0.90759, 0.81193
Dipole moment mu (Debye): 2.551
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1348.6399
Zero-point vibrational energy (Hartree): 0.125712
Internal energy at 0 K (Hartree): -383.698069
Internal energy at 298.15 K (Hartree): -383.688689
Enthalpy at 298.15 K (Hartree): -383.687745
Free energy at 298.15 K (Hartree): -383.733088
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1560.046987355
Atomization energy at 298.15 K (kcal/mol): -1568.381561893
Atomization enthalpy at 298.15 K (kcal/mol): -1577.272109405
Atomization free energy at 298.15 K (kcal/mol): -1455.008883354