Molecule SMILES: CC(CC(=O)CO)C#C
Rotational constants A, B, C (GHz): 4.10465, 0.72696, 0.67418
Dipole moment mu (Debye): 2.2296
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1670.6041
Zero-point vibrational energy (Hartree): 0.15517
Internal energy at 0 K (Hartree): -423.011996
Internal energy at 298.15 K (Hartree): -423.001509
Enthalpy at 298.15 K (Hartree): -423.000565
Free energy at 298.15 K (Hartree): -423.048511
Heat capacity at 298.15 K (cal/mol K): 37.282
Atomization energy at 0 K (kcal/mol): -1852.8483343361
Atomization energy at 298.15 K (kcal/mol): -1863.154542152
Atomization enthalpy at 298.15 K (kcal/mol): -1873.8234501701
Atomization free energy at 298.15 K (kcal/mol): -1726.250903622