Molecule SMILES: CCCC(O)C(O)C#C
Rotational constants A, B, C (GHz): 3.48567, 0.77147, 0.66318
Dipole moment mu (Debye): 0.1215
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1723.8687
Zero-point vibrational energy (Hartree): 0.178384
Internal energy at 0 K (Hartree): -424.187564
Internal energy at 298.15 K (Hartree): -424.17629
Enthalpy at 298.15 K (Hartree): -424.175346
Free energy at 298.15 K (Hartree): -424.224332
Heat capacity at 298.15 K (cal/mol K): 40.393
Atomization energy at 0 K (kcal/mol): -1962.6762145341
Atomization energy at 298.15 K (kcal/mol): -1974.265678255
Atomization enthalpy at 298.15 K (kcal/mol): -1986.120578283
Atomization free energy at 298.15 K (kcal/mol): -1822.866581825