Molecule SMILES: CCC12CC(C)(C1)C2=O
Rotational constants A, B, C (GHz): 2.94261, 1.23644, 1.07193
Dipole moment mu (Debye): 2.8152
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1249.3957
Zero-point vibrational energy (Hartree): 0.181281
Internal energy at 0 K (Hartree): -387.078531
Internal energy at 298.15 K (Hartree): -387.069114
Enthalpy at 298.15 K (Hartree): -387.06817
Free energy at 298.15 K (Hartree): -387.112666
Heat capacity at 298.15 K (cal/mol K): 35.237
Atomization energy at 0 K (kcal/mol): -2030.9328785001
Atomization energy at 298.15 K (kcal/mol): -2043.6882539431
Atomization enthalpy at 298.15 K (kcal/mol): -2055.543153971
Atomization free energy at 298.15 K (kcal/mol): -1889.7270382661