Molecule SMILES: CC12CC1C(=O)C(=O)C2
Rotational constants A, B, C (GHz): 2.8164, 1.44823, 1.13028
Dipole moment mu (Debye): 5.138
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 1098.536
Zero-point vibrational energy (Hartree): 0.135155
Internal energy at 0 K (Hartree): -421.86007
Internal energy at 298.15 K (Hartree): -421.851985
Enthalpy at 298.15 K (Hartree): -421.851041
Free energy at 298.15 K (Hartree): -421.89268
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1757.8560219161
Atomization energy at 298.15 K (kcal/mol): -1767.8924008621
Atomization enthalpy at 298.15 K (kcal/mol): -1777.3753168701
Atomization free energy at 298.15 K (kcal/mol): -1642.179130329