Molecule SMILES: CC1CCCCC(=O)O1
Rotational constants A, B, C (GHz): 2.20452, 1.58289, 1.10277
Dipole moment mu (Debye): 2.7957
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1184.7911
Zero-point vibrational energy (Hartree): 0.183201
Internal energy at 0 K (Hartree): -424.275054
Internal energy at 298.15 K (Hartree): -424.266193
Enthalpy at 298.15 K (Hartree): -424.265249
Free energy at 298.15 K (Hartree): -424.308643
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -2017.5769769441
Atomization energy at 298.15 K (kcal/mol): -2030.6806198821
Atomization enthalpy at 298.15 K (kcal/mol): -2042.53551991
Atomization free energy at 298.15 K (kcal/mol): -1875.7724931241