Molecule SMILES: CC12CC1(CO)CO2
Rotational constants A, B, C (GHz): 3.5506, 1.54285, 1.33386
Dipole moment mu (Debye): 1.6207
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 983.937
Zero-point vibrational energy (Hartree): 0.152508
Internal energy at 0 K (Hartree): -384.896105
Internal energy at 298.15 K (Hartree): -384.887808
Enthalpy at 298.15 K (Hartree): -384.886864
Free energy at 298.15 K (Hartree): -384.928764
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1683.973739765
Atomization energy at 298.15 K (kcal/mol): -1694.7650120381
Atomization enthalpy at 298.15 K (kcal/mol): -1704.84155156
Atomization free energy at 298.15 K (kcal/mol): -1564.0837527521