Molecule SMILES: CC(OC(C)C#C)C=O
Rotational constants A, B, C (GHz): 2.64129, 0.91505, 0.83257
Dipole moment mu (Debye): 2.8607
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1475.067
Zero-point vibrational energy (Hartree): 0.153888
Internal energy at 0 K (Hartree): -422.994537
Internal energy at 298.15 K (Hartree): -422.983843
Enthalpy at 298.15 K (Hartree): -422.982898
Free energy at 298.15 K (Hartree): -423.031278
Heat capacity at 298.15 K (cal/mol K): 37.516
Atomization energy at 0 K (kcal/mol): -1841.8926547051
Atomization energy at 298.15 K (kcal/mol): -1852.068968158
Atomization enthalpy at 298.15 K (kcal/mol): -1862.737248667
Atomization free energy at 298.15 K (kcal/mol): -1715.437041025