Molecule SMILES: CC12CC(C)(C)C1C2O
Rotational constants A, B, C (GHz): 2.16974, 1.5948, 1.12865
Dipole moment mu (Debye): 1.6158
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1207.7586
Zero-point vibrational energy (Hartree): 0.203756
Internal energy at 0 K (Hartree): -388.271429
Internal energy at 298.15 K (Hartree): -388.261536
Enthalpy at 298.15 K (Hartree): -388.260592
Free energy at 298.15 K (Hartree): -388.304982
Heat capacity at 298.15 K (cal/mol K): 38.796
Atomization energy at 0 K (kcal/mol): -2151.6354896681
Atomization energy at 298.15 K (kcal/mol): -2165.8692763151
Atomization enthalpy at 298.15 K (kcal/mol): -2178.910168353
Atomization free energy at 298.15 K (kcal/mol): -1996.6934774241