Molecule SMILES: CC1(C)C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.87925, 1.54967, 1.51224
Dipole moment mu (Debye): 3.3785
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 937.1938
Zero-point vibrational energy (Hartree): 0.152569
Internal energy at 0 K (Hartree): -347.803535
Internal energy at 298.15 K (Hartree): -347.795653
Enthalpy at 298.15 K (Hartree): -347.794709
Free energy at 298.15 K (Hartree): -347.835259
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1762.5610843981
Atomization energy at 298.15 K (kcal/mol): -1773.6134004151
Atomization enthalpy at 298.15 K (kcal/mol): -1783.689939937
Atomization free energy at 298.15 K (kcal/mol): -1642.3404001421