Molecule SMILES: C#CCCOC(=O)CO
Rotational constants A, B, C (GHz): 7.33173, 0.57053, 0.53461
Dipole moment mu (Debye): 3.1489
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1961.7449
Zero-point vibrational energy (Hartree): 0.131978
Internal energy at 0 K (Hartree): -458.949234
Internal energy at 298.15 K (Hartree): -458.938741
Enthalpy at 298.15 K (Hartree): -458.937797
Free energy at 298.15 K (Hartree): -458.986869
Heat capacity at 298.15 K (cal/mol K): 35.229
Atomization energy at 0 K (kcal/mol): -1677.1313816291
Atomization energy at 298.15 K (kcal/mol): -1685.656091394
Atomization enthalpy at 298.15 K (kcal/mol): -1695.139007402
Atomization free energy at 298.15 K (kcal/mol): -1564.351699095