Molecule SMILES: C#CCC(=O)CO
Rotational constants A, B, C (GHz): 8.90421, 1.31044, 1.16982
Dipole moment mu (Debye): 4.03
Isotropic polarizability alpha (Bohr^3): 56.49
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 951.6106
Zero-point vibrational energy (Hartree): 0.097813
Internal energy at 0 K (Hartree): -344.419977
Internal energy at 298.15 K (Hartree): -344.411819
Enthalpy at 298.15 K (Hartree): -344.410875
Free energy at 298.15 K (Hartree): -344.45308
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1289.732425389
Atomization energy at 298.15 K (kcal/mol): -1296.167530184
Atomization enthalpy at 298.15 K (kcal/mol): -1303.27971719
Atomization free energy at 298.15 K (kcal/mol): -1205.990094321