Molecule SMILES: COC(=O)C1C2CCC12
Rotational constants A, B, C (GHz): 4.08701, 1.0591, 0.97202
Dipole moment mu (Debye): 1.4373
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1281.1477
Zero-point vibrational energy (Hartree): 0.159428
Internal energy at 0 K (Hartree): -423.02935
Internal energy at 298.15 K (Hartree): -423.020681
Enthalpy at 298.15 K (Hartree): -423.019737
Free energy at 298.15 K (Hartree): -423.063514
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1863.7381255221
Atomization energy at 298.15 K (kcal/mol): -1875.1851447
Atomization enthalpy at 298.15 K (kcal/mol): -1885.854052718
Atomization free energy at 298.15 K (kcal/mol): -1735.665421149