Molecule SMILES: C#CC(C#C)C(=O)CO
Rotational constants A, B, C (GHz): 1.99377, 1.22867, 0.98684
Dipole moment mu (Debye): 2.3984
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1253.3228
Zero-point vibrational energy (Hartree): 0.107684
Internal energy at 0 K (Hartree): -420.556849
Internal energy at 298.15 K (Hartree): -420.546912
Enthalpy at 298.15 K (Hartree): -420.545968
Free energy at 298.15 K (Hartree): -420.593121
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -1567.9247353411
Atomization energy at 298.15 K (kcal/mol): -1575.021862131
Atomization enthalpy at 298.15 K (kcal/mol): -1583.318786129
Atomization free energy at 298.15 K (kcal/mol): -1467.916743484