Molecule SMILES: CC1CCCC(=O)OC1
Rotational constants A, B, C (GHz): 2.52598, 1.37866, 1.0698
Dipole moment mu (Debye): 2.9425
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1210.0346
Zero-point vibrational energy (Hartree): 0.183358
Internal energy at 0 K (Hartree): -424.27022
Internal energy at 298.15 K (Hartree): -424.261353
Enthalpy at 298.15 K (Hartree): -424.260409
Free energy at 298.15 K (Hartree): -424.30391
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -2014.5435984381
Atomization energy at 298.15 K (kcal/mol): -2027.6434763221
Atomization enthalpy at 298.15 K (kcal/mol): -2039.49837635
Atomization free energy at 298.15 K (kcal/mol): -1872.802493027