Molecule SMILES: CC1C2CC11CC(=O)C21
Rotational constants A, B, C (GHz): 3.03717, 1.38547, 1.27459
Dipole moment mu (Debye): 2.7868
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1078.755
Zero-point vibrational energy (Hartree): 0.158838
Internal energy at 0 K (Hartree): -385.792473
Internal energy at 298.15 K (Hartree): -385.784767
Enthalpy at 298.15 K (Hartree): -385.783823
Free energy at 298.15 K (Hartree): -385.824413
Heat capacity at 298.15 K (cal/mol K): 30.972
Atomization energy at 0 K (kcal/mol): -1851.771528892
Atomization energy at 298.15 K (kcal/mol): -1863.8234667461
Atomization enthalpy at 298.15 K (kcal/mol): -1874.492374764
Atomization free energy at 298.15 K (kcal/mol): -1722.5592681751