Molecule SMILES: OC1CC23CC(C2O)C13
Rotational constants A, B, C (GHz): 2.80181, 1.50106, 1.33525
Dipole moment mu (Debye): 1.3159
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1035.9908
Zero-point vibrational energy (Hartree): 0.159149
Internal energy at 0 K (Hartree): -422.893827
Internal energy at 298.15 K (Hartree): -422.885918
Enthalpy at 298.15 K (Hartree): -422.884973
Free energy at 298.15 K (Hartree): -422.925615
Heat capacity at 298.15 K (cal/mol K): 32.126
Atomization energy at 0 K (kcal/mol): -1778.6962233151
Atomization energy at 298.15 K (kcal/mol): -1790.6201493331
Atomization enthalpy at 298.15 K (kcal/mol): -1801.288429842
Atomization free energy at 298.15 K (kcal/mol): -1649.1325575581