Molecule SMILES: OC1CC(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.7053, 1.40267, 1.04243
Dipole moment mu (Debye): 2.3988
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1159.419
Zero-point vibrational energy (Hartree): 0.158672
Internal energy at 0 K (Hartree): -423.043397
Internal energy at 298.15 K (Hartree): -423.034914
Enthalpy at 298.15 K (Hartree): -423.03397
Free energy at 298.15 K (Hartree): -423.076523
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1872.5527444451
Atomization energy at 298.15 K (kcal/mol): -1884.1164802971
Atomization enthalpy at 298.15 K (kcal/mol): -1894.785388315
Atomization free energy at 298.15 K (kcal/mol): -1743.82868573