Molecule SMILES: CC1C2CC1(C)COC2
Rotational constants A, B, C (GHz): 2.38162, 1.69252, 1.26333
Dipole moment mu (Debye): 1.4348
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1115.2721
Zero-point vibrational energy (Hartree): 0.206956
Internal energy at 0 K (Hartree): -388.289418
Internal energy at 298.15 K (Hartree): -388.280794
Enthalpy at 298.15 K (Hartree): -388.279849
Free energy at 298.15 K (Hartree): -388.32183
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -2162.9237490691
Atomization energy at 298.15 K (kcal/mol): -2177.9538446371
Atomization enthalpy at 298.15 K (kcal/mol): -2190.994109166
Atomization free energy at 298.15 K (kcal/mol): -2007.265749056