Molecule SMILES: CCCCC(=O)CO
Rotational constants A, B, C (GHz): 7.49614, 0.70371, 0.65627
Dipole moment mu (Debye): 3.0251
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1717.496
Zero-point vibrational energy (Hartree): 0.174361
Internal energy at 0 K (Hartree): -386.167046
Internal energy at 298.15 K (Hartree): -386.157054
Enthalpy at 298.15 K (Hartree): -386.15611
Free energy at 298.15 K (Hartree): -386.203497
Heat capacity at 298.15 K (cal/mol K): 34.39
Atomization energy at 0 K (kcal/mol): -1853.6490358201
Atomization energy at 298.15 K (kcal/mol): -1865.1537858261
Atomization enthalpy at 298.15 K (kcal/mol): -1876.416317358
Atomization free energy at 298.15 K (kcal/mol): -1722.7676011631