Molecule SMILES: CCCC(O)C#CCO
Rotational constants A, B, C (GHz): 4.07393, 0.52207, 0.48295
Dipole moment mu (Debye): 1.507
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 2300.993
Zero-point vibrational energy (Hartree): 0.179474
Internal energy at 0 K (Hartree): -424.19147
Internal energy at 298.15 K (Hartree): -424.179996
Enthalpy at 298.15 K (Hartree): -424.179052
Free energy at 298.15 K (Hartree): -424.229998
Heat capacity at 298.15 K (cal/mol K): 39.481
Atomization energy at 0 K (kcal/mol): -1965.1272646881
Atomization energy at 298.15 K (kcal/mol): -1976.5912266091
Atomization enthalpy at 298.15 K (kcal/mol): -1988.4461266371
Atomization free energy at 298.15 K (kcal/mol): -1826.4220478191