Molecule SMILES: CC12CC1CC(C)(C)O2
Rotational constants A, B, C (GHz): 2.66719, 1.41112, 1.24619
Dipole moment mu (Debye): 1.244
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1170.8197
Zero-point vibrational energy (Hartree): 0.204346
Internal energy at 0 K (Hartree): -388.301625
Internal energy at 298.15 K (Hartree): -388.292236
Enthalpy at 298.15 K (Hartree): -388.291291
Free energy at 298.15 K (Hartree): -388.335041
Heat capacity at 298.15 K (cal/mol K): 37.289
Atomization energy at 0 K (kcal/mol): -2170.5837514321
Atomization energy at 298.15 K (kcal/mol): -2185.1338026151
Atomization enthalpy at 298.15 K (kcal/mol): -2198.174067144
Atomization free energy at 298.15 K (kcal/mol): -2015.5557704551