Molecule SMILES: CC12CC(C)(C1)C1OC21
Rotational constants A, B, C (GHz): 2.58808, 1.73098, 1.31328
Dipole moment mu (Debye): 1.818
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1062.2423
Zero-point vibrational energy (Hartree): 0.182508
Internal energy at 0 K (Hartree): -387.057335
Internal energy at 298.15 K (Hartree): -387.049293
Enthalpy at 298.15 K (Hartree): -387.048348
Free energy at 298.15 K (Hartree): -387.089093
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -2017.6321977361
Atomization energy at 298.15 K (kcal/mol): -2031.2503980541
Atomization enthalpy at 298.15 K (kcal/mol): -2043.104670573
Atomization free energy at 298.15 K (kcal/mol): -1874.9347686091