Molecule SMILES: CCCCCC(=O)CC
Rotational constants A, B, C (GHz): 6.71898, 0.46501, 0.44317
Dipole moment mu (Debye): 2.3961
Isotropic polarizability alpha (Bohr^3): 90.96
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 2574.3311
Zero-point vibrational energy (Hartree): 0.225752
Internal energy at 0 K (Hartree): -389.53213
Internal energy at 298.15 K (Hartree): -389.520194
Enthalpy at 298.15 K (Hartree): -389.51925
Free energy at 298.15 K (Hartree): -389.571528
Heat capacity at 298.15 K (cal/mol K): 41.151
Atomization energy at 0 K (kcal/mol): -2314.8850935631
Atomization energy at 298.15 K (kcal/mol): -2329.6139848111
Atomization enthalpy at 298.15 K (kcal/mol): -2343.840868859
Atomization free energy at 298.15 K (kcal/mol): -2150.2399096521