Molecule SMILES: CC(C#C)C(O)CC=O
Rotational constants A, B, C (GHz): 3.61814, 0.79607, 0.74513
Dipole moment mu (Debye): 2.6153
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1548.1878
Zero-point vibrational energy (Hartree): 0.154562
Internal energy at 0 K (Hartree): -422.997715
Internal energy at 298.15 K (Hartree): -422.987008
Enthalpy at 298.15 K (Hartree): -422.986063
Free energy at 298.15 K (Hartree): -423.034226
Heat capacity at 298.15 K (cal/mol K): 37.78
Atomization energy at 0 K (kcal/mol): -1843.8868783071
Atomization energy at 298.15 K (kcal/mol): -1854.0550341431
Atomization enthalpy at 298.15 K (kcal/mol): -1864.723314652
Atomization free energy at 298.15 K (kcal/mol): -1717.286937557