Molecule SMILES: OC1CC11CC(=O)C1
Rotational constants A, B, C (GHz): 4.75932, 1.32832, 1.20356
Dipole moment mu (Debye): 3.9676
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1002.2524
Zero-point vibrational energy (Hartree): 0.128472
Internal energy at 0 K (Hartree): -383.724724
Internal energy at 298.15 K (Hartree): -383.717017
Enthalpy at 298.15 K (Hartree): -383.716072
Free energy at 298.15 K (Hartree): -383.757071
Heat capacity at 298.15 K (cal/mol K): 29.076
Atomization energy at 0 K (kcal/mol): -1576.77323975
Atomization energy at 298.15 K (kcal/mol): -1586.1576368451
Atomization enthalpy at 298.15 K (kcal/mol): -1595.047556848
Atomization free energy at 298.15 K (kcal/mol): -1470.0584317011