Molecule SMILES: CC1(O)CCCC(=O)C1
Rotational constants A, B, C (GHz): 2.42585, 1.43439, 1.14313
Dipole moment mu (Debye): 2.9032
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1167.1256
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -424.274098
Internal energy at 298.15 K (Hartree): -424.265014
Enthalpy at 298.15 K (Hartree): -424.26407
Free energy at 298.15 K (Hartree): -424.307423
Heat capacity at 298.15 K (cal/mol K): 35.495
Atomization energy at 0 K (kcal/mol): -2016.9770783401
Atomization energy at 298.15 K (kcal/mol): -2029.9407867711
Atomization enthalpy at 298.15 K (kcal/mol): -2041.795686799
Atomization free energy at 298.15 K (kcal/mol): -1875.0069321441