Molecule SMILES: COC1C2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.23345, 1.5943, 1.27727
Dipole moment mu (Debye): 2.7079
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1086.1474
Zero-point vibrational energy (Hartree): 0.159506
Internal energy at 0 K (Hartree): -423.035799
Internal energy at 298.15 K (Hartree): -423.027377
Enthalpy at 298.15 K (Hartree): -423.026432
Free energy at 298.15 K (Hartree): -423.069153
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1867.7849310631
Atomization energy at 298.15 K (kcal/mol): -1879.3869449641
Atomization enthalpy at 298.15 K (kcal/mol): -1890.055225473
Atomization free energy at 298.15 K (kcal/mol): -1739.2039444