Molecule SMILES: CCC(C#C)C(=O)CO
Rotational constants A, B, C (GHz): 2.45892, 1.06582, 0.77453
Dipole moment mu (Debye): 2.7166
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1468.9331
Zero-point vibrational energy (Hartree): 0.155259
Internal energy at 0 K (Hartree): -423.009779
Internal energy at 298.15 K (Hartree): -422.999314
Enthalpy at 298.15 K (Hartree): -422.99837
Free energy at 298.15 K (Hartree): -423.046661
Heat capacity at 298.15 K (cal/mol K): 37.282
Atomization energy at 0 K (kcal/mol): -1851.4571468831
Atomization energy at 298.15 K (kcal/mol): -1861.7771598971
Atomization enthalpy at 298.15 K (kcal/mol): -1872.4460679151
Atomization free energy at 298.15 K (kcal/mol): -1725.090011972