Molecule SMILES: CC(CCCCO)C=O
Rotational constants A, B, C (GHz): 4.32211, 0.48999, 0.45768
Dipole moment mu (Debye): 3.465
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 2359.352
Zero-point vibrational energy (Hartree): 0.202499
Internal energy at 0 K (Hartree): -425.437199
Internal energy at 298.15 K (Hartree): -425.425584
Enthalpy at 298.15 K (Hartree): -425.42464
Free energy at 298.15 K (Hartree): -425.47599
Heat capacity at 298.15 K (cal/mol K): 39.698
Atomization energy at 0 K (kcal/mol): -2118.9818038351
Atomization energy at 298.15 K (kcal/mol): -2132.1343924751
Atomization enthalpy at 298.15 K (kcal/mol): -2145.1752845131
Atomization free energy at 298.15 K (kcal/mol): -1967.0706600611